ANALYTICONDISCOVERY-ZINC04200900

MMsINC code: MMs00029639

• Type: Neutral
• Formula: C₂₈H₃₂N₆O₅
• SMILES: O(C)c1cc(NC(=O)NC2CC(N(C2)C(=O)c2n(ccc2)C)C(=O)NC(Cc2ccccc2)C(=O)N)ccc1
• InChI: InChI=1/C28H32N6O5/c1-33-13-7-12-23(33)27(37)34-17-20(31-28(38)30-19-10-6-11-21(15-19)39-2)16-24(34)26(36)32-22(25(29)35)14-18-8-4-3-5-9-18/h3-13,15,20,22,24H,14,16-17H2,1-2H3,(H2,29,35)(H,32,36)(H2,30,31,38)/t20-,22+,24-/m0/s1

Potential Energy
Epot(MMFF94)=138.284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.601 g/mol
• logS: -4.43431
• SlogP: 2.01047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633448
• Sterimol/B1: 2.49933
• Sterimol/B2: 3.90139
• Sterimol/B3: 4.58067
• Sterimol/B4: 13.5601
• Sterimol/L: 20.2044

Surface and Volume Properties

• Accessible surface: 858.288
• Positive charged surface: 575.969
• Negative charged surface: 282.319
• Volume: 500.75
• Hydrophobic surface: 633.896
• Hydrophilic surface: 224.392

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 2
• Oprea's lead like rule: 0