MMsINC Database Search


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MMsINC code: MMs02637060

Type: Ionized
Formula: C₁₄H₂₄Cl₂N₂+2

SMILES:

Clc1cc(ccc1Cl)C[NH+](CC[NH+](CC)CC)C

InChI:

InChI=1/C14H22Cl2N2/c1-4-18(5-2)9-8-17(3)11-12-6-7-13(15)14(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7755 kcal/mol

Physical Properties
Molecular Weight: 291.266 g/mol	logS: -3.22844	SlogP: 1.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0741087	Sterimol/B1: 2.22585	Sterimol/B2: 3.604	Sterimol/B3: 3.6796
Sterimol/B4: 6.38244	Sterimol/L: 16.3716

Surface and Volume Properties
Accessible surface: 559.881	Positive charged surface: 351.552	Negative charged surface: 208.329	Volume: 298.875
Hydrophobic surface: 470.942	Hydrophilic surface: 88.939

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

search links for this molecule:

Parent related molecule:

MMs02637059
PUBCHEM-ZINC00181923