MMsINC Database Search


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MMsINC code: MMs02638750

Type: Ionized
Formula: C₁₄H₂₂Cl₂N₂+2

SMILES:

Clc1cc(ccc1Cl)C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H20Cl2N2/c1-17-7-5-12(6-8-17)18(2)10-11-3-4-13(15)14(16)9-11/h3-4,9,12H,5-8,10H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1793 kcal/mol

Physical Properties
Molecular Weight: 289.25 g/mol	logS: -3.1264	SlogP: 0.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0748711	Sterimol/B1: 3.0257	Sterimol/B2: 3.93107	Sterimol/B3: 4.04303
Sterimol/B4: 4.32064	Sterimol/L: 16.5812

Surface and Volume Properties
Accessible surface: 523.675	Positive charged surface: 347.983	Negative charged surface: 175.692	Volume: 287.5
Hydrophobic surface: 451.918	Hydrophilic surface: 71.757

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:

MMs02638749
PUBCHEM-ZINC00200523