ANALYTICONDISCOVERY-ZINC04200875

MMsINC code: MMs00029616

• Type: Neutral
• Formula: C₂₉H₃₄N₆O₅
• SMILES: O(C)c1ccc(NC(=O)NC2CC(N(C2)C(=O)C=C(C)C)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)cc1
• InChI: InChI=1/C29H34N6O5/c1-17(2)12-26(36)35-16-20(33-29(39)32-19-8-10-21(40-3)11-9-19)14-25(35)28(38)34-24(27(30)37)13-18-15-31-23-7-5-4-6-22(18)23/h4-12,15,20,24-25,31H,13-14,16H2,1-3H3,(H2,30,37)(H,34,38)(H2,32,33,39)/t20-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=132.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.628 g/mol
• logS: -5.62319
• SlogP: 2.44647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589237
• Sterimol/B1: 2.91573
• Sterimol/B2: 4.21906
• Sterimol/B3: 4.7658
• Sterimol/B4: 13.7788
• Sterimol/L: 21.7793

Surface and Volume Properties

• Accessible surface: 893.265
• Positive charged surface: 599.152
• Negative charged surface: 290.324
• Volume: 519.5
• Hydrophobic surface: 663.101
• Hydrophilic surface: 230.164

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