MMsINC Database Search


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MMsINC code: MMs00100931

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n12cc(cc1-c1n(CC2)ccc1)-c1ccccc1

InChI:

InChI=1/C16H14N2/c1-2-5-13(6-3-1)14-11-16-15-7-4-8-17(15)9-10-18(16)12-14/h1-8,11-12H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.022 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -2.99854	SlogP: 4.17	Reactive groups: 0

Topological Properties
Globularity: 0.0119588	Sterimol/B1: 2.8917	Sterimol/B2: 2.91713	Sterimol/B3: 4.07699
Sterimol/B4: 4.83415	Sterimol/L: 15.0071

Surface and Volume Properties
Accessible surface: 464.556	Positive charged surface: 261.983	Negative charged surface: 202.572	Volume: 242.625
Hydrophobic surface: 426.85	Hydrophilic surface: 37.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.