NCID-ZINC05410977

MMsINC code: MMs02460092

• Type: Neutral
• Formula: C₃₈H₄₂N₄O₂
• SMILES: O(CCC)c1cc2nc3c(cccc3)c(NCCCCCCNc3c4c(nc5c3cccc5)cc(OCCC)cc4)c2cc1
• InChI: InChI=1/C38H42N4O2/c1-3-23-43-27-17-19-31-35(25-27)41-33-15-9-7-13-29(33)37(31)39-21-11-5-6-12-22-40-38-30-14-8-10-16-34(30)42-36-26-28(44-24-4-2)18-20-32(36)38/h7-10,13-20,25-26H,3-6,11-12,21-24H2,1-2H3,(H,39,41)(H,40,42)

Potential Energy
Epot(MMFF94)=239.115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.78 g/mol
• logS: -9.60838
• SlogP: 9.7514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0133375
• Sterimol/B1: 2.80978
• Sterimol/B2: 3.64296
• Sterimol/B3: 4.07499
• Sterimol/B4: 13.7092
• Sterimol/L: 25.2996

Surface and Volume Properties

• Accessible surface: 1028.02
• Positive charged surface: 686.333
• Negative charged surface: 324.996
• Volume: 603
• Hydrophobic surface: 885.685
• Hydrophilic surface: 142.335

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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