SIAL-ZINC04534157

MMsINC code: MMs03919133

• Type: Neutral
• Formula: C₃₃H₃₈N₈O₆
• SMILES: O=C(N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
• InChI: InChI=1/C33H38N8O6/c34-33(35)36-19-7-13-26(29(42)37-24-15-17-25(18-16-24)41(46)47)38-30(43)27(21-22-9-3-1-4-10-22)39-31(44)28-14-8-20-40(28)32(45)23-11-5-2-6-12-23/h1-6,9-12,15-18,26-28H,7-8,13-14,19-21H2,(H,37,42)(H,38,43)(H,39,44)(H4,34,35,36)/t26-,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=211.029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 642.717 g/mol
• logS: -7.66265
• SlogP: 2.31364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901254
• Sterimol/B1: 2.097
• Sterimol/B2: 7.5704
• Sterimol/B3: 7.69228
• Sterimol/B4: 9.36837
• Sterimol/L: 23.2863

Surface and Volume Properties

• Accessible surface: 990.073
• Positive charged surface: 591.625
• Negative charged surface: 398.448
• Volume: 595
• Hydrophobic surface: 667.19
• Hydrophilic surface: 322.883

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0