MMsINC Database Search


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MMsINC code: MMs01179851

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ccncc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H16N2O2/c24-21(20-14-17-6-4-5-9-19(17)25-20)23(18-7-2-1-3-8-18)15-16-10-12-22-13-11-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.526 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.35689	SlogP: 4.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0667373	Sterimol/B1: 3.36386	Sterimol/B2: 3.46664	Sterimol/B3: 3.58699
Sterimol/B4: 7.18423	Sterimol/L: 16.0312

Surface and Volume Properties
Accessible surface: 550.85	Positive charged surface: 332.683	Negative charged surface: 212.66	Volume: 316.25
Hydrophobic surface: 498.338	Hydrophilic surface: 52.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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.