MMsINC Database Search


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MMsINC code: MMs02640762

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)C/C(/Cl)=C\c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4618 kcal/mol

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

Topological Properties
Globularity: 0.0972577	Sterimol/B1: 2.45544	Sterimol/B2: 3.117	Sterimol/B3: 4.4274
Sterimol/B4: 8.1643	Sterimol/L: 16.2626

Surface and Volume Properties
Accessible surface: 601.64	Positive charged surface: 334.267	Negative charged surface: 267.373	Volume: 339.5
Hydrophobic surface: 578.546	Hydrophilic surface: 23.094

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

search links for this molecule:

Parent related molecule:

MMs02640761
PUBCHEM-ZINC00215929