MMsINC Database Search


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MMsINC code: MMs00084138

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cccc(NC(=O)C)c1C)cc(cc2)C

InChI:

InChI=1/C17H16N2O2/c1-10-7-8-16-15(9-10)19-17(21-16)13-5-4-6-14(11(13)2)18-12(3)20/h4-9H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2092 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.54439	SlogP: 4.07004	Reactive groups: 0

Topological Properties
Globularity: 0.0367344	Sterimol/B1: 2.3759	Sterimol/B2: 3.81737	Sterimol/B3: 4.20439
Sterimol/B4: 5.16973	Sterimol/L: 17.1506

Surface and Volume Properties
Accessible surface: 531.038	Positive charged surface: 315.27	Negative charged surface: 215.768	Volume: 274.875
Hydrophobic surface: 454.541	Hydrophilic surface: 76.497

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.