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CHEMBLOCK-ZINC04149493

MMsINC code: MMs00544035

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₃+

SMILES:

Clc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](CC)CC)C(=O)C\1=O)c1ccccc1

InChI:

InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/b21-19+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7112 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.925 g/mol	logS: -5.12481	SlogP: 2.7819	Reactive groups: 1

Topological Properties
Globularity: 0.13838	Sterimol/B1: 2.30038	Sterimol/B2: 4.44569	Sterimol/B3: 6.61372
Sterimol/B4: 7.77849	Sterimol/L: 18.4146

Surface and Volume Properties
Accessible surface: 706.863	Positive charged surface: 413.127	Negative charged surface: 293.736	Volume: 403.625
Hydrophobic surface: 554.95	Hydrophilic surface: 151.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00544028
CHEMBLOCK-ZINC04149493