MMsINC Database Search


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MMsINC code: MMs00356197

Type: Neutral
Formula: C₂₀H₁₆N₂

SMILES:

n1cnc(cc1\C=C\c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C20H16N2/c1-3-7-17(8-4-1)11-13-19-15-20(22-16-21-19)14-12-18-9-5-2-6-10-18/h1-16H/b13-11+,14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0481 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.08814	SlogP: 4.8174	Reactive groups: 0

Topological Properties
Globularity: 1.93055e-07	Sterimol/B1: 2.09718	Sterimol/B2: 2.10338	Sterimol/B3: 3.29075
Sterimol/B4: 6.56507	Sterimol/L: 19.6025

Surface and Volume Properties
Accessible surface: 587.74	Positive charged surface: 316.431	Negative charged surface: 271.309	Volume: 301.125
Hydrophobic surface: 524.043	Hydrophilic surface: 63.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.