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PHARMEK-ZINC01757828

MMsINC code: MMs02621695

Type: Neutral
Formula: C₂₆H₂₉ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCN2CCOCC2)C(=O)C=1O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H29ClN2O4/c1-17(2)18-3-5-19(6-4-18)23-22(24(30)20-7-9-21(27)10-8-20)25(31)26(32)29(23)12-11-28-13-15-33-16-14-28/h3-10,17,23,31H,11-16H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.819 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 468.981 g/mol	logS: -6.29062	SlogP: 4.4694	Reactive groups: 1

Topological Properties
Globularity: 0.177329	Sterimol/B1: 2.44909	Sterimol/B2: 4.71995	Sterimol/B3: 5.7369
Sterimol/B4: 10.031	Sterimol/L: 17.8013

Surface and Volume Properties
Accessible surface: 730.458	Positive charged surface: 454.076	Negative charged surface: 276.382	Volume: 446.375
Hydrophobic surface: 571.958	Hydrophilic surface: 158.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02621699 PHARMEK-ZINC01757828	MMs02621700 PHARMEK-ZINC01757828	MMs02621696 PHARMEK-ZINC01757828
MMs02621697 PHARMEK-ZINC01757828	MMs02621698 PHARMEK-ZINC01757828	MMs02621702 PHARMEK-ZINC01757828
MMs02621701 PHARMEK-ZINC01757828