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MMsINC code: MMs00997171

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₂O+

SMILES:

Clc1ccc(Cl)cc1C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H20Cl2N2O/c21-17-8-9-19(22)18(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)=75.5225 kcal/mol

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

Topological Properties
Globularity: 0.0477865	Sterimol/B1: 3.55897	Sterimol/B2: 4.18028	Sterimol/B3: 4.40102
Sterimol/B4: 4.8118	Sterimol/L: 19.717

Surface and Volume Properties
Accessible surface: 642.128	Positive charged surface: 349.076	Negative charged surface: 293.052	Volume: 358.75
Hydrophobic surface: 581.404	Hydrophilic surface: 60.724

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

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Parent related molecule:

MMs00997170
CHEMDIV-ZINC05680681