MMsINC Database Search


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MMsINC code: MMs02419424

Type: Neutral
Formula: C₁₉H₁₆N₂

SMILES:

[nH]1c2c(cccc2)c(\C=C/c2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C19H16N2/c1-13-15(17-7-3-5-9-19(17)21-13)11-10-14-12-20-18-8-4-2-6-16(14)18/h2-12,20-21H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8911 kcal/mol

Physical Properties
Molecular Weight: 272.351 g/mol	logS: -4.52535	SlogP: 5.12802	Reactive groups: 0

Topological Properties
Globularity: 0.174624	Sterimol/B1: 2.20713	Sterimol/B2: 2.96166	Sterimol/B3: 4.35321
Sterimol/B4: 8.29803	Sterimol/L: 13.1837

Surface and Volume Properties
Accessible surface: 501.762	Positive charged surface: 288.04	Negative charged surface: 207.964	Volume: 276.75
Hydrophobic surface: 441.96	Hydrophilic surface: 59.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.