MMsINC Database Search


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MMsINC code: MMs01008251

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1n(c2c(cccc2)c1)Cc1ccc(cc1)C

InChI:

InChI=1/C15H14N2/c1-12-6-8-13(9-7-12)11-17-15-5-3-2-4-14(15)10-16-17/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8326 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.80343	SlogP: 3.65942	Reactive groups: 0

Topological Properties
Globularity: 0.12604	Sterimol/B1: 2.34029	Sterimol/B2: 3.47758	Sterimol/B3: 4.93005
Sterimol/B4: 5.18233	Sterimol/L: 13.3804

Surface and Volume Properties
Accessible surface: 458.348	Positive charged surface: 276.274	Negative charged surface: 175.817	Volume: 234.625
Hydrophobic surface: 433.905	Hydrophilic surface: 24.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.