ENAMINE-ZINC03428896

MMsINC code: MMs01436282

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₃
• SMILES: O(C(=O)C(NC(=O)C1CCC(CC1)C(C)(C)C)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C23H32N2O3/c1-23(2,3)17-11-9-15(10-12-17)21(26)25-20(22(27)28-4)13-16-14-24-19-8-6-5-7-18(16)19/h5-8,14-15,17,20,24H,9-13H2,1-4H3,(H,25,26)/t15-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=90.1047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.52 g/mol
• logS: -6.20595
• SlogP: 4.22067
• Reactive groups: 0

Topological Properties

• Globularity: 0.103148
• Sterimol/B1: 3.10407
• Sterimol/B2: 4.76466
• Sterimol/B3: 6.54233
• Sterimol/B4: 7.2287
• Sterimol/L: 15.5541

Surface and Volume Properties

• Accessible surface: 662.681
• Positive charged surface: 461.413
• Negative charged surface: 198.491
• Volume: 393.375
• Hydrophobic surface: 512.76
• Hydrophilic surface: 149.921

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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