ANALYTICONDISCOVERY-ZINC04200770

MMsINC code: MMs00029528

• Type: Neutral
• Formula: C₂₈H₃₄N₆O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)NC(C)C)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C28H34N6O5/c1-18(2)30-28(38)34-14-13-33(27(37)31-20-9-5-4-6-10-20)17-24(34)25(35)32-23(26(36)39-3)15-19-16-29-22-12-8-7-11-21(19)22/h4-12,16,18,23-24,29H,13-15,17H2,1-3H3,(H,30,38)(H,31,37)(H,32,35)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=137.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.617 g/mol
• logS: -4.73327
• SlogP: 2.70447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754133
• Sterimol/B1: 2.29254
• Sterimol/B2: 3.21365
• Sterimol/B3: 4.98512
• Sterimol/B4: 12.5278
• Sterimol/L: 18.1839

Surface and Volume Properties

• Accessible surface: 843.552
• Positive charged surface: 576.053
• Negative charged surface: 263.205
• Volume: 507.5
• Hydrophobic surface: 691.499
• Hydrophilic surface: 152.053

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0