MMsINC Database Search


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MMsINC code: MMs00084137

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)ccc1)cc(cc2)C

InChI:

InChI=1/C17H16N2O2/c1-3-16(20)18-13-6-4-5-12(10-13)17-19-14-9-11(2)7-8-15(14)21-17/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7144 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.58569	SlogP: 4.15172	Reactive groups: 0

Topological Properties
Globularity: 0.0127225	Sterimol/B1: 2.08718	Sterimol/B2: 2.563	Sterimol/B3: 3.2064
Sterimol/B4: 8.86747	Sterimol/L: 16.3067

Surface and Volume Properties
Accessible surface: 550.272	Positive charged surface: 342.739	Negative charged surface: 207.534	Volume: 276.75
Hydrophobic surface: 445.512	Hydrophilic surface: 104.76

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.