MMsINC Database Search


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MMsINC code: MMs00597630

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccc(cc1)CNc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9085 kcal/mol

Physical Properties
Molecular Weight: 198.269 g/mol	logS: -2.16502	SlogP: 3.26852	Reactive groups: 0

Topological Properties
Globularity: 0.0715676	Sterimol/B1: 3.44878	Sterimol/B2: 3.62014	Sterimol/B3: 3.62456
Sterimol/B4: 4.00813	Sterimol/L: 14.4085

Surface and Volume Properties
Accessible surface: 444.132	Positive charged surface: 300.36	Negative charged surface: 143.772	Volume: 215.875
Hydrophobic surface: 407.706	Hydrophilic surface: 36.426

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.