MMsINC Database Search


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MMsINC code: MMs03543880

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)C\C=C/c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-10-4-9-18(16-19)20(24)23-14-12-22(13-15-23)11-5-8-17-6-2-1-3-7-17/h1-10,16H,11-15H2/p+1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4062 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.45537	SlogP: 2.3941	Reactive groups: 0

Topological Properties
Globularity: 0.161563	Sterimol/B1: 2.92798	Sterimol/B2: 3.24021	Sterimol/B3: 5.39827
Sterimol/B4: 7.20089	Sterimol/L: 14.5881

Surface and Volume Properties
Accessible surface: 591.796	Positive charged surface: 361.247	Negative charged surface: 230.549	Volume: 342.25
Hydrophobic surface: 532.763	Hydrophilic surface: 59.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03543879
PUBCHEM-ZINC06103486