MMsINC Database Search


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MMsINC code: MMs00690769

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1CN1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22Cl2N2/c21-19-9-4-10-20(22)18(19)16-24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10H,11-16H2/p+1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1416 kcal/mol

Physical Properties
Molecular Weight: 362.324 g/mol	logS: -5.02097	SlogP: 3.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0489118	Sterimol/B1: 3.089	Sterimol/B2: 3.6951	Sterimol/B3: 3.90011
Sterimol/B4: 6.67451	Sterimol/L: 18.5027

Surface and Volume Properties
Accessible surface: 638.781	Positive charged surface: 372.348	Negative charged surface: 266.433	Volume: 359.25
Hydrophobic surface: 601.966	Hydrophilic surface: 36.815

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:

MMs00690767
CHEMBRIDGE-ZINC01226480