MMsINC Database Search


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MMsINC code: MMs00269449

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CCNC(=O)c1nc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c21-18(19-12-13-22-15-7-2-1-3-8-15)17-11-10-14-6-4-5-9-16(14)20-17/h1-11H,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1414 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.11719	SlogP: 3.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0405719	Sterimol/B1: 3.30227	Sterimol/B2: 3.48184	Sterimol/B3: 3.63037
Sterimol/B4: 7.05311	Sterimol/L: 16.3819

Surface and Volume Properties
Accessible surface: 567.732	Positive charged surface: 331.345	Negative charged surface: 230.876	Volume: 286.25
Hydrophobic surface: 496.467	Hydrophilic surface: 71.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.