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MAYBRIDGE-ZINC04390801

MMsINC code: MMs02174400

Type: Ionized
Formula: C₂₄H₂₆ClN₂O₂+

SMILES:

Clc1ccc(cc1)-c1oc(C)c(c1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H25ClN2O2/c1-17-22(15-23(29-17)19-7-9-20(25)10-8-19)24(28)26-21-11-13-27(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8894 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.937 g/mol	logS: -6.7663	SlogP: 4.15212	Reactive groups: 0

Topological Properties
Globularity: 0.0638698	Sterimol/B1: 2.11275	Sterimol/B2: 3.67663	Sterimol/B3: 5.28848
Sterimol/B4: 9.11356	Sterimol/L: 20.9142

Surface and Volume Properties
Accessible surface: 727.857	Positive charged surface: 432.56	Negative charged surface: 295.297	Volume: 406.625
Hydrophobic surface: 673.864	Hydrophilic surface: 53.993

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

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:

MMs02174399
MAYBRIDGE-ZINC04390801