MMsINC Database Search


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MMsINC code: MMs00617233

Type: Tautomer
Formula: C₁₈H₂₂Cl₂N₂+2

SMILES:

Clc1ccccc1C[NH+]1CC[NH+](CC1)Cc1cc(Cl)ccc1

InChI:

InChI=1/C18H20Cl2N2/c19-17-6-3-4-15(12-17)13-21-8-10-22(11-9-21)14-16-5-1-2-7-18(16)20/h1-7,12H,8-11,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.282 kcal/mol

Physical Properties
Molecular Weight: 337.294 g/mol	logS: -4.49076	SlogP: 2.0098	Reactive groups: 0

Topological Properties
Globularity: 0.114856	Sterimol/B1: 2.37296	Sterimol/B2: 3.98512	Sterimol/B3: 4.97369
Sterimol/B4: 6.63991	Sterimol/L: 15.7012

Surface and Volume Properties
Accessible surface: 583.67	Positive charged surface: 338.798	Negative charged surface: 244.872	Volume: 329
Hydrophobic surface: 550.269	Hydrophilic surface: 33.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00617232
CHEMBRIDGE-ZINC00445065