ANALYTICONDISCOVERY-ZINC04200877

MMsINC code: MMs00029618

• Type: Neutral
• Formula: C₃₀H₃₃N₇O₅
• SMILES: O(C)c1ccc(NC(=O)NC2CC(N(C2)C(=O)c2n(ccc2)C)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)cc1
• InChI: InChI=1/C30H33N7O5/c1-36-13-5-8-25(36)29(40)37-17-20(34-30(41)33-19-9-11-21(42-2)12-10-19)15-26(37)28(39)35-24(27(31)38)14-18-16-32-23-7-4-3-6-22(18)23/h3-13,16,20,24,26,32H,14-15,17H2,1-2H3,(H2,31,38)(H,35,39)(H2,33,34,41)/t20-,24+,26-/m0/s1

Potential Energy
Epot(MMFF94)=140.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.638 g/mol
• logS: -4.72421
• SlogP: 2.49177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602236
• Sterimol/B1: 2.28985
• Sterimol/B2: 4.1946
• Sterimol/B3: 4.8073
• Sterimol/B4: 14.1052
• Sterimol/L: 21.6748

Surface and Volume Properties

• Accessible surface: 913.77
• Positive charged surface: 604.55
• Negative charged surface: 305.583
• Volume: 532.375
• Hydrophobic surface: 652.489
• Hydrophilic surface: 261.281

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