NCID-ZINC06019892

MMsINC code: MMs02518193

• Type: Neutral
• Formula: C₂₅H₂₉N₉O₆
• SMILES: OC(=O)\C=C\C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC(N)=N
• InChI: InChI=1/C25H29N9O6/c1-32-12-15(9-17(32)23(38)28-7-6-20(26)27)30-25(40)19-10-16(13-34(19)3)31-24(39)18-8-14(11-33(18)2)29-21(35)4-5-22(36)37/h4-5,8-13H,6-7H2,1-3H3,(H3,26,27)(H,28,38)(H,29,35)(H,30,40)(H,31,39)(H,36,37)/b5-4+

Potential Energy
Epot(MMFF94)=38.9024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.564 g/mol
• logS: -2.00643
• SlogP: 1.91947
• Reactive groups: 1

Topological Properties

• Globularity: 0.00497909
• Sterimol/B1: 2.67244
• Sterimol/B2: 3.02902
• Sterimol/B3: 3.42438
• Sterimol/B4: 8.70363
• Sterimol/L: 27.5364

Surface and Volume Properties

• Accessible surface: 921.238
• Positive charged surface: 622.327
• Negative charged surface: 298.911
• Volume: 496.125
• Hydrophobic surface: 472.048
• Hydrophilic surface: 449.19

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0