MMsINC Database Search


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MMsINC code: MMs02819383

Type: Neutral
Formula: C₁₉H₁₃N

SMILES:

n1ccc(cc1)C=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C19H13N/c1-3-7-17-15(5-1)16-6-2-4-8-18(16)19(17)13-14-9-11-20-12-10-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.138 kcal/mol

Physical Properties
Molecular Weight: 255.32 g/mol	logS: -5.24584	SlogP: 4.46819	Reactive groups: 0

Topological Properties
Globularity: 0.0508184	Sterimol/B1: 3.11101	Sterimol/B2: 3.26399	Sterimol/B3: 3.71055
Sterimol/B4: 6.95166	Sterimol/L: 13.7573

Surface and Volume Properties
Accessible surface: 474.297	Positive charged surface: 276.672	Negative charged surface: 186.646	Volume: 261.75
Hydrophobic surface: 458.036	Hydrophilic surface: 16.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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.