NCID-ZINC05582492

MMsINC code: MMs02478181

• Type: Neutral
• Formula: C₃₃H₃₄N₈O₃
• SMILES: O=C(Nc1cc2cc([nH]c2cc1)C(=O)NCCN(CC)CC)c1[nH]c2c(c1)cc(NC(=O)c1[nH]c3c(c1)cc(N)cc3)cc2
• InChI: InChI=1/C33H34N8O3/c1-3-41(4-2)12-11-35-31(42)28-17-20-14-23(6-9-26(20)38-28)37-33(44)30-18-21-15-24(7-10-27(21)40-30)36-32(43)29-16-19-13-22(34)5-8-25(19)39-29/h5-10,13-18,38-40H,3-4,11-12,34H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)

Potential Energy
Epot(MMFF94)=112.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.688 g/mol
• logS: -7.07264
• SlogP: 5.2889
• Reactive groups: 0

Topological Properties

• Globularity: 0.010781
• Sterimol/B1: 2.00398
• Sterimol/B2: 2.94111
• Sterimol/B3: 5.62215
• Sterimol/B4: 6.3022
• Sterimol/L: 34.3214

Surface and Volume Properties

• Accessible surface: 1000.07
• Positive charged surface: 609.35
• Negative charged surface: 374.404
• Volume: 562.125
• Hydrophobic surface: 693.39
• Hydrophilic surface: 306.68

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 4
• Oprea's lead like rule: 0