MMsINC Database Search


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MMsINC code: MMs02819384

Type: Neutral
Formula: C₁₉H₁₃N

SMILES:

n1cc(ccc1)C=C1c2c(-c3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.386 kcal/mol

Physical Properties
Molecular Weight: 255.32 g/mol	logS: -4.93239	SlogP: 4.46819	Reactive groups: 0

Topological Properties
Globularity: 0.0373881	Sterimol/B1: 3.03033	Sterimol/B2: 3.15349	Sterimol/B3: 3.65894
Sterimol/B4: 7.03801	Sterimol/L: 14.2237

Surface and Volume Properties
Accessible surface: 476.767	Positive charged surface: 270.105	Negative charged surface: 195.683	Volume: 262.375
Hydrophobic surface: 462.928	Hydrophilic surface: 13.839

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.