MMsINC Database Search


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MMsINC code: MMs00613487

Type: Neutral
Formula: C₁₉H₁₃NO

SMILES:

o1c2c(nc1-c1ccc(cc1)-c1ccccc1)cccc2

InChI:

InChI=1/C19H13NO/c1-2-6-14(7-3-1)15-10-12-16(13-11-15)19-20-17-8-4-5-9-18(17)21-19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8474 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -7.12693	SlogP: 5.1618	Reactive groups: 0

Topological Properties
Globularity: 2.8028e-07	Sterimol/B1: 2.09882	Sterimol/B2: 2.10218	Sterimol/B3: 3.95678
Sterimol/B4: 3.95767	Sterimol/L: 17.9504

Surface and Volume Properties
Accessible surface: 522.37	Positive charged surface: 257.726	Negative charged surface: 253.574	Volume: 272.5
Hydrophobic surface: 484.244	Hydrophilic surface: 38.126

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.