MMsINC Database Search


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MMsINC code: MMs02110119

Type: Tautomer
Formula: C₁₆H₂₀Cl₂N₂+2

SMILES:

Clc1cc(ccc1)C[NH2+]CC[NH2+]Cc1cc(Cl)ccc1

InChI:

InChI=1/C16H18Cl2N2/c17-15-5-1-3-13(9-15)11-19-7-8-20-12-14-4-2-6-16(18)10-14/h1-6,9-10,19-20H,7-8,11-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1578 kcal/mol

Physical Properties
Molecular Weight: 311.256 g/mol	logS: -4.08002	SlogP: 2.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0335262	Sterimol/B1: 2.44364	Sterimol/B2: 2.89848	Sterimol/B3: 3.62385
Sterimol/B4: 5.89067	Sterimol/L: 18.7907

Surface and Volume Properties
Accessible surface: 605.635	Positive charged surface: 335.377	Negative charged surface: 270.258	Volume: 302.25
Hydrophobic surface: 540.805	Hydrophilic surface: 64.83

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:

MMs02110118
KEYORGANICS-ZINC02388231