MMsINC Database Search


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MMsINC code: MMs02075075

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)c4ccccc4)cc(CC1)c23

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6689 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.70063	SlogP: 2.77414	Reactive groups: 0

Topological Properties
Globularity: 0.0238918	Sterimol/B1: 2.6783	Sterimol/B2: 3.29634	Sterimol/B3: 4.32793
Sterimol/B4: 4.96418	Sterimol/L: 16.8755

Surface and Volume Properties
Accessible surface: 523.446	Positive charged surface: 326.97	Negative charged surface: 196.476	Volume: 280
Hydrophobic surface: 442.937	Hydrophilic surface: 80.509

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.