MMsINC Database Search


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MMsINC code: MMs00139355

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

o1c2c(cc1C(=O)Nc1c3c(nccc3)ccc1)cccc2

InChI:

InChI=1/C18H12N2O2/c21-18(17-11-12-5-1-2-9-16(12)22-17)20-15-8-3-7-14-13(15)6-4-10-19-14/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9395 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.54166	SlogP: 4.2333	Reactive groups: 0

Topological Properties
Globularity: 0.0131454	Sterimol/B1: 2.39084	Sterimol/B2: 2.86346	Sterimol/B3: 4.97047
Sterimol/B4: 4.99089	Sterimol/L: 15.978

Surface and Volume Properties
Accessible surface: 525.071	Positive charged surface: 294.206	Negative charged surface: 219.621	Volume: 271.5
Hydrophobic surface: 457.759	Hydrophilic surface: 67.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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.