MMsINC Database Search


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MMsINC code: MMs02828714

Type: Neutral
Formula: C₂₀H₁₄N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C20H14N2/c1-3-7-19-17(5-1)15(11-13-21-19)9-10-16-12-14-22-20-8-4-2-6-18(16)20/h1-14H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9251 kcal/mol

Physical Properties
Molecular Weight: 282.346 g/mol	logS: -5.43614	SlogP: 4.9534	Reactive groups: 0

Topological Properties
Globularity: 1.85936e-06	Sterimol/B1: 2.09992	Sterimol/B2: 2.11125	Sterimol/B3: 3.54099
Sterimol/B4: 7.13438	Sterimol/L: 16.4773

Surface and Volume Properties
Accessible surface: 526.285	Positive charged surface: 286.451	Negative charged surface: 228.763	Volume: 286.125
Hydrophobic surface: 485.072	Hydrophilic surface: 41.213

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.