ANALYTICONDISCOVERY-ZINC04200876

MMsINC code: MMs00029617

• Type: Neutral
• Formula: C₂₈H₃₂N₆O₅
• SMILES: O(C)c1ccc(NC(=O)NC2CC(N(C2)C(=O)C2CC2)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)cc1
• InChI: InChI=1/C28H32N6O5/c1-39-20-10-8-18(9-11-20)31-28(38)32-19-13-24(34(15-19)27(37)16-6-7-16)26(36)33-23(25(29)35)12-17-14-30-22-5-3-2-4-21(17)22/h2-5,8-11,14,16,19,23-24,30H,6-7,12-13,15H2,1H3,(H2,29,35)(H,33,36)(H2,31,32,38)/t19-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=120.175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.601 g/mol
• logS: -4.77502
• SlogP: 1.89027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692341
• Sterimol/B1: 3.94659
• Sterimol/B2: 4.90689
• Sterimol/B3: 5.21008
• Sterimol/B4: 9.71477
• Sterimol/L: 21.7218

Surface and Volume Properties

• Accessible surface: 865.307
• Positive charged surface: 569.491
• Negative charged surface: 292.31
• Volume: 501.5
• Hydrophobic surface: 588.96
• Hydrophilic surface: 276.347

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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