MMsINC Database Search


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MMsINC code: MMs03214172

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(cccc2)c(NCC=C)c2c1cccc2

InChI:

InChI=1/C16H14N2/c1-2-11-17-16-12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16/h2-10H,1,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.909 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.11279	SlogP: 3.9859	Reactive groups: 0

Topological Properties
Globularity: 0.0418336	Sterimol/B1: 2.24477	Sterimol/B2: 3.02663	Sterimol/B3: 3.14259
Sterimol/B4: 8.61122	Sterimol/L: 12.7194

Surface and Volume Properties
Accessible surface: 458.218	Positive charged surface: 256.751	Negative charged surface: 193.485	Volume: 242.5
Hydrophobic surface: 363.551	Hydrophilic surface: 94.667

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.