MMsINC Database Search


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MMsINC code: MMs02640707

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)C/C(/Cl)=C\c2ccccc2)cc1

InChI:

InChI=1/C19H20Cl2N2/c20-17-6-8-19(9-7-17)23-12-10-22(11-13-23)15-18(21)14-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2/p+1/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.808 kcal/mol

Physical Properties
Molecular Weight: 348.297 g/mol	logS: -5.17347	SlogP: 3.4337	Reactive groups: 0

Topological Properties
Globularity: 0.0935974	Sterimol/B1: 2.44519	Sterimol/B2: 3.0942	Sterimol/B3: 4.42925
Sterimol/B4: 8.11495	Sterimol/L: 16.2246

Surface and Volume Properties
Accessible surface: 600.727	Positive charged surface: 334.151	Negative charged surface: 266.576	Volume: 338.375
Hydrophobic surface: 576.671	Hydrophilic surface: 24.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02640706
PUBCHEM-ZINC00215818