ANALYTICONDISCOVERY-ZINC04147143

MMsINC code: MMs00028938

• Type: Neutral
• Formula: C₂₆H₃₃N₇O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(Cc1cccnc1)C(=O)N)c1cccnc1
• InChI: InChI=1/C26H33N7O4/c27-23(34)21(14-18-6-4-10-28-15-18)31-24(35)22-17-32(25(36)19-7-5-11-29-16-19)12-13-33(22)26(37)30-20-8-2-1-3-9-20/h4-7,10-11,15-16,20-22H,1-3,8-9,12-14,17H2,(H2,27,34)(H,30,37)(H,31,35)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=161.91 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.595 g/mol
• logS: -2.71702
• SlogP: 0.85807
• Reactive groups: 0

Topological Properties

• Globularity: 0.127944
• Sterimol/B1: 3.25455
• Sterimol/B2: 5.85057
• Sterimol/B3: 6.35108
• Sterimol/B4: 8.26183
• Sterimol/L: 17.5151

Surface and Volume Properties

• Accessible surface: 768.996
• Positive charged surface: 571.964
• Negative charged surface: 197.031
• Volume: 476.625
• Hydrophobic surface: 581.508
• Hydrophilic surface: 187.488

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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