NCID-ZINC04896057

MMsINC code: MMs02413194

• Type: Neutral
• Formula: C₃₁H₄₄N₈O₂
• SMILES: O=C(Nc1ccc(cc1)C1=NC(CN1)C)NCCCCCCCCCNC(=O)Nc1ccc(cc1)C1=NC(CN1)C
• InChI: InChI=1/C31H44N8O2/c1-22-20-34-28(36-22)24-10-14-26(15-11-24)38-30(40)32-18-8-6-4-3-5-7-9-19-33-31(41)39-27-16-12-25(13-17-27)29-35-21-23(2)37-29/h10-17,22-23H,3-9,18-21H2,1-2H3,(H,34,36)(H,35,37)(H2,32,38,40)(H2,33,39,41)/t22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=80.9451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.747 g/mol
• logS: -7.05248
• SlogP: 4.8371
• Reactive groups: 0

Topological Properties

• Globularity: 0.00625078
• Sterimol/B1: 2.29464
• Sterimol/B2: 3.35065
• Sterimol/B3: 3.56972
• Sterimol/B4: 7.60024
• Sterimol/L: 36.7847

Surface and Volume Properties

• Accessible surface: 1047.56
• Positive charged surface: 798.53
• Negative charged surface: 249.029
• Volume: 569.625
• Hydrophobic surface: 777.301
• Hydrophilic surface: 270.259

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0