ANALYTICONDISCOVERY-ZINC04201085

MMsINC code: MMs00029750

• Type: Neutral
• Formula: C₂₈H₃₄N₆O₅
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C28H34N6O5/c29-25(35)22(15-17-16-30-20-10-5-4-9-19(17)20)32-26(36)24-21(33-28(38)31-18-7-2-1-3-8-18)12-13-34(24)27(37)23-11-6-14-39-23/h4-6,9-11,14,16,18,21-22,24,30H,1-3,7-8,12-13,15H2,(H2,29,35)(H,32,36)(H2,31,33,38)/t21-,22+,24-/m0/s1

Potential Energy
Epot(MMFF94)=77.4738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.617 g/mol
• logS: -5.58253
• SlogP: 2.18867
• Reactive groups: 1

Topological Properties

• Globularity: 0.168762
• Sterimol/B1: 2.31469
• Sterimol/B2: 3.27205
• Sterimol/B3: 7.64557
• Sterimol/B4: 10.724
• Sterimol/L: 19.5281

Surface and Volume Properties

• Accessible surface: 795.635
• Positive charged surface: 520.864
• Negative charged surface: 271.435
• Volume: 504.375
• Hydrophobic surface: 606.979
• Hydrophilic surface: 188.656

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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