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MMsINC code: MMs01207462

Type: Ionized
Formula: C₂₁H₂₁ClN₃O₂-

SMILES:

Clc1ccccc1-c1nc(N(CC(C)C)CCC(=O)[O-])c2c(n1)cccc2

InChI:

InChI=1/C21H22ClN3O2/c1-14(2)13-25(12-11-19(26)27)21-16-8-4-6-10-18(16)23-20(24-21)15-7-3-5-9-17(15)22/h3-10,14H,11-13H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.201 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -6.662	SlogP: 3.5526	Reactive groups: 0

Topological Properties
Globularity: 0.359843	Sterimol/B1: 2.91101	Sterimol/B2: 4.1203	Sterimol/B3: 8.04061
Sterimol/B4: 8.68212	Sterimol/L: 14.5057

Surface and Volume Properties
Accessible surface: 630.657	Positive charged surface: 336.688	Negative charged surface: 287.484	Volume: 365.625
Hydrophobic surface: 483.431	Hydrophilic surface: 147.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01207461
COMGENEX-ZINC06775314