MMsINC Database Search


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MMsINC code: MMs00290071

Type: Tautomer
Formula: C₁₂H₁₈Cl₂N₂+2

SMILES:

Clc1cc(ccc1Cl)C([NH+]1CC[NH2+]CC1)C

InChI:

InChI=1/C12H16Cl2N2/c1-9(16-6-4-15-5-7-16)10-2-3-11(13)12(14)8-10/h2-3,8-9,15H,4-7H2,1H3/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7753 kcal/mol

Physical Properties
Molecular Weight: 261.196 g/mol	logS: -2.91912	SlogP: 0.6118	Reactive groups: 0

Topological Properties
Globularity: 0.217778	Sterimol/B1: 2.11166	Sterimol/B2: 3.47406	Sterimol/B3: 4.37452
Sterimol/B4: 7.13184	Sterimol/L: 13.3077

Surface and Volume Properties
Accessible surface: 465.988	Positive charged surface: 289.424	Negative charged surface: 176.564	Volume: 249.125
Hydrophobic surface: 381.843	Hydrophilic surface: 84.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00290070
ASINEX-ZINC03724947