MMsINC Database Search


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MMsINC code: MMs03372353

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

Nc1cc(ccc1)-c1cc(ccc1)CN

InChI:

InChI=1/C13H14N2/c14-9-10-3-1-4-11(7-10)12-5-2-6-13(15)8-12/h1-8H,9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.057 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -3.19706	SlogP: 2.6609	Reactive groups: 0

Topological Properties
Globularity: 0.0219755	Sterimol/B1: 2.39463	Sterimol/B2: 2.55534	Sterimol/B3: 3.0088
Sterimol/B4: 7.01671	Sterimol/L: 13.248

Surface and Volume Properties
Accessible surface: 429.88	Positive charged surface: 263.001	Negative charged surface: 155.808	Volume: 208.375
Hydrophobic surface: 293.605	Hydrophilic surface: 136.275

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

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Ions/Tautomers related molecules

MMs03372354
PUBCHEM-ZINC05757136