IBS-ZINC06759675

MMsINC code: MMs01969993

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃
• SMILES: OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CCCC
• InChI: InChI=1/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=34.5644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.374 g/mol
• logS: -3.31956
• SlogP: 2.86007
• Reactive groups: 0

Topological Properties

• Globularity: 0.041659
• Sterimol/B1: 2.13317
• Sterimol/B2: 2.95243
• Sterimol/B3: 3.44453
• Sterimol/B4: 8.9074
• Sterimol/L: 15.7479

Surface and Volume Properties

• Accessible surface: 591.56
• Positive charged surface: 381.295
• Negative charged surface: 205.412
• Volume: 301.5
• Hydrophobic surface: 398.228
• Hydrophilic surface: 193.332

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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