MMsINC Database Search


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MMsINC code: MMs00442328

Type: Tautomer
Formula: C₁₃H₁₄N₂

SMILES:

n1cc(ccc1)C(N)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2/c1-10-4-6-11(7-5-10)13(14)12-3-2-8-15-9-12/h2-9,13H,14H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4547 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.03348	SlogP: 2.53362	Reactive groups: 0

Topological Properties
Globularity: 0.180744	Sterimol/B1: 3.01669	Sterimol/B2: 3.40735	Sterimol/B3: 4.46692
Sterimol/B4: 4.55273	Sterimol/L: 12.6107

Surface and Volume Properties
Accessible surface: 422.403	Positive charged surface: 271.082	Negative charged surface: 151.322	Volume: 209.875
Hydrophobic surface: 354.822	Hydrophilic surface: 67.581

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

MMs00442327
ASINEX-ZINC06677929