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MMsINC code: MMs01137665

Type: Ionized
Formula: C₂₃H₂₇ClN₃O₂+

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NCC[NH+](C)C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H26ClN3O2/c1-16-19(23(28)25-13-14-26(2)3)15-22(17-9-11-18(29-4)12-10-17)27(16)21-8-6-5-7-20(21)24/h5-12,15H,13-14H2,1-4H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5336 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -5.05884	SlogP: 2.98902	Reactive groups: 0

Topological Properties
Globularity: 0.0563304	Sterimol/B1: 3.07328	Sterimol/B2: 3.41737	Sterimol/B3: 4.59223
Sterimol/B4: 9.67745	Sterimol/L: 18.5462

Surface and Volume Properties
Accessible surface: 716.072	Positive charged surface: 508.591	Negative charged surface: 207.48	Volume: 413
Hydrophobic surface: 607.36	Hydrophilic surface: 108.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01137664
COMGENEX-ZINC04418665