ANALYTICONDISCOVERY-ZINC04201078

MMsINC code: MMs00029747

• Type: Neutral
• Formula: C₂₅H₂₈N₈O₄
• SMILES: O=C(N1CCC(NC(=O)NCC=C)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1nccnc1
• InChI: InChI=1/C25H28N8O4/c1-2-8-29-25(37)32-18-7-11-33(24(36)20-14-27-9-10-28-20)21(18)23(35)31-19(22(26)34)12-15-13-30-17-6-4-3-5-16(15)17/h2-6,9-10,13-14,18-19,21,30H,1,7-8,11-12H2,(H2,26,34)(H,31,35)(H2,29,32,37)/t18-,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=111.984 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.551 g/mol
• logS: -2.49269
• SlogP: 0.23897
• Reactive groups: 1

Topological Properties

• Globularity: 0.182123
• Sterimol/B1: 2.097
• Sterimol/B2: 3.61184
• Sterimol/B3: 6.57604
• Sterimol/B4: 12.3658
• Sterimol/L: 17.2213

Surface and Volume Properties

• Accessible surface: 773.427
• Positive charged surface: 519.517
• Negative charged surface: 249.619
• Volume: 469.125
• Hydrophobic surface: 496.139
• Hydrophilic surface: 277.288

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0