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COMGENEX-ZINC06771176

MMsINC code: MMs01204149

Type: Ionized
Formula: C₂₃H₂₅ClN₃O+

SMILES:

Clc1cc(ccc1)C1[NH+](CCn2c1ccc2)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C23H24ClN3O/c1-16-8-9-20(13-17(16)2)25-22(28)15-27-12-11-26-10-4-7-21(26)23(27)18-5-3-6-19(24)14-18/h3-10,13-14,23H,11-12,15H2,1-2H3,(H,25,28)/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.916 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.926 g/mol	logS: -5.31739	SlogP: 3.74684	Reactive groups: 0

Topological Properties
Globularity: 0.0907342	Sterimol/B1: 4.22144	Sterimol/B2: 5.02067	Sterimol/B3: 5.30234
Sterimol/B4: 6.81918	Sterimol/L: 18.1501

Surface and Volume Properties
Accessible surface: 684.777	Positive charged surface: 396.471	Negative charged surface: 288.306	Volume: 392
Hydrophobic surface: 618.905	Hydrophilic surface: 65.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01204148
COMGENEX-ZINC06771176