NCID-ZINC05882657

MMsINC code: MMs02509021

• Type: Neutral
• Formula: C₁₇H₁₆N₂O₂
• SMILES: O=C1NC(=O)C2C1C1C(CCC1)c1c2[nH]c2c1cccc2
• InChI: InChI=1/C17H16N2O2/c20-16-13-9-6-3-5-8(9)12-10-4-1-2-7-11(10)18-15(12)14(13)17(21)19-16/h1-2,4,7-9,13-14,18H,3,5-6H2,(H,19,20,21)/t8-,9-,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=42.5924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.327 g/mol
• logS: -4.03175
• SlogP: 2.4214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0772172
• Sterimol/B1: 2.66261
• Sterimol/B2: 3.33192
• Sterimol/B3: 3.95834
• Sterimol/B4: 6.34949
• Sterimol/L: 13.4304

Surface and Volume Properties

• Accessible surface: 463.195
• Positive charged surface: 286.402
• Negative charged surface: 171.798
• Volume: 258.875
• Hydrophobic surface: 331.746
• Hydrophilic surface: 131.449

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1