COMGENEX-ZINC00749176

MMsINC code: MMs01127483

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₃
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)NC2CCCCC2)ccc1N1CCCC1
• InChI: InChI=1/C23H34N4O3/c28-22(24-16-19-9-6-14-30-19)20-15-18(10-11-21(20)27-12-4-5-13-27)26-23(29)25-17-7-2-1-3-8-17/h10-11,15,17,19H,1-9,12-14,16H2,(H,24,28)(H2,25,26,29)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=124.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.55 g/mol
• logS: -4.22027
• SlogP: 3.6498
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507567
• Sterimol/B1: 3.0739
• Sterimol/B2: 4.74378
• Sterimol/B3: 5.85944
• Sterimol/B4: 8.79625
• Sterimol/L: 18.95

Surface and Volume Properties

• Accessible surface: 753.921
• Positive charged surface: 600.635
• Negative charged surface: 153.287
• Volume: 413.25
• Hydrophobic surface: 642.509
• Hydrophilic surface: 111.412

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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