MMsINC Database Search


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MMsINC code: MMs00643809

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H20Cl2N2O/c21-17-8-9-18(19(22)15-17)20(25)24-13-11-23(12-14-24)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8517 kcal/mol

Physical Properties
Molecular Weight: 376.307 g/mol	logS: -5.18966	SlogP: 3.0475	Reactive groups: 0

Topological Properties
Globularity: 0.0868093	Sterimol/B1: 3.35187	Sterimol/B2: 4.63615	Sterimol/B3: 5.27544
Sterimol/B4: 7.29464	Sterimol/L: 16.934

Surface and Volume Properties
Accessible surface: 640.073	Positive charged surface: 350.312	Negative charged surface: 289.761	Volume: 359.125
Hydrophobic surface: 578.055	Hydrophilic surface: 62.018

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:

MMs00643808
CHEMBRIDGE-ZINC00755687