MMsINC Database Search


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MMsINC code: MMs02075052

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)C4CC4)cc(CC1)c23

InChI:

InChI=1/C15H16N2O2/c18-13-4-3-10-7-12(16-15(19)9-1-2-9)8-11-5-6-17(13)14(10)11/h7-9H,1-6H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6372 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.24159	SlogP: 1.87034	Reactive groups: 0

Topological Properties
Globularity: 0.045993	Sterimol/B1: 2.41886	Sterimol/B2: 3.93699	Sterimol/B3: 3.9599
Sterimol/B4: 5.27301	Sterimol/L: 14.7249

Surface and Volume Properties
Accessible surface: 483.472	Positive charged surface: 328.517	Negative charged surface: 154.954	Volume: 246.625
Hydrophobic surface: 358.526	Hydrophilic surface: 124.946

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.