MMsINC Database Search


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MMsINC code: MMs00800244

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)CC)cccc2

InChI:

InChI=1/C17H16N2O2/c1-2-16(20)18-11-12-7-9-13(10-8-12)17-19-14-5-3-4-6-15(14)21-17/h3-10H,2,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.901 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.05581	SlogP: 3.7874	Reactive groups: 0

Topological Properties
Globularity: 0.0368144	Sterimol/B1: 2.42504	Sterimol/B2: 3.95518	Sterimol/B3: 3.95855
Sterimol/B4: 4.32498	Sterimol/L: 18.8264

Surface and Volume Properties
Accessible surface: 555.565	Positive charged surface: 345.833	Negative charged surface: 209.732	Volume: 276.625
Hydrophobic surface: 442.965	Hydrophilic surface: 112.6

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.