MMsINC Database Search


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MMsINC code: MMs02636174

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1ccc(cc1)CNc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8566 kcal/mol

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

Topological Properties
Globularity: 0.079206	Sterimol/B1: 2.36394	Sterimol/B2: 3.62233	Sterimol/B3: 3.62342
Sterimol/B4: 5.93542	Sterimol/L: 13.8285

Surface and Volume Properties
Accessible surface: 440.248	Positive charged surface: 297.407	Negative charged surface: 142.84	Volume: 213.625
Hydrophobic surface: 406.562	Hydrophilic surface: 33.686

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.