MMsINC Database Search


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MMsINC code: MMs01382975

Type: Ionized
Formula: C₂₂H₂₂ClN₂O+

SMILES:

Clc1ccccc1C[NH+](CC(=O)Nc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C22H21ClN2O/c1-25(15-18-11-5-7-13-20(18)23)16-22(26)24-21-14-8-6-12-19(21)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1323 kcal/mol

Physical Properties
Molecular Weight: 365.884 g/mol	logS: -6.38904	SlogP: 3.9268	Reactive groups: 0

Topological Properties
Globularity: 0.0574045	Sterimol/B1: 1.969	Sterimol/B2: 5.49914	Sterimol/B3: 5.74844
Sterimol/B4: 6.28783	Sterimol/L: 17.3318

Surface and Volume Properties
Accessible surface: 656.118	Positive charged surface: 388.916	Negative charged surface: 266.672	Volume: 366.5
Hydrophobic surface: 605.629	Hydrophilic surface: 50.489

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:

MMs01382974
ENAMINE-ZINC03340709