MMsINC Database Search


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MMsINC code: MMs02677299

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1ccc2c(cccc2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C16H14N2/c1-12-6-8-14(9-7-12)18-16-15-5-3-2-4-13(15)10-11-17-16/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3365 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.41012	SlogP: 4.28682	Reactive groups: 0

Topological Properties
Globularity: 0.02305	Sterimol/B1: 2.6741	Sterimol/B2: 2.74914	Sterimol/B3: 4.49448
Sterimol/B4: 4.52091	Sterimol/L: 15.0846

Surface and Volume Properties
Accessible surface: 461.909	Positive charged surface: 277.226	Negative charged surface: 175.23	Volume: 242.75
Hydrophobic surface: 440.632	Hydrophilic surface: 21.277

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.