MMsINC Database Search


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MMsINC code: MMs00086600

Type: Neutral
Formula: C₁₃H₁₄N₂

SMILES:

n1cc(ccc1)CNc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9787 kcal/mol

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

Topological Properties
Globularity: 0.0570812	Sterimol/B1: 3.42368	Sterimol/B2: 3.46013	Sterimol/B3: 3.80584
Sterimol/B4: 3.97255	Sterimol/L: 15.0457

Surface and Volume Properties
Accessible surface: 439.998	Positive charged surface: 291.596	Negative charged surface: 148.402	Volume: 212.5
Hydrophobic surface: 405.041	Hydrophilic surface: 34.957

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.