ANALYTICONDISCOVERY-ZINC04200874

MMsINC code: MMs00029615

• Type: Neutral
• Formula: C₂₆H₃₀N₆O₅
• SMILES: O(C)c1ccc(NC(=O)NC2CC(N(C2)C(=O)C)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)cc1
• InChI: InChI=1/C26H30N6O5/c1-15(33)32-14-18(30-26(36)29-17-7-9-19(37-2)10-8-17)12-23(32)25(35)31-22(24(27)34)11-16-13-28-21-6-4-3-5-20(16)21/h3-10,13,18,22-23,28H,11-12,14H2,1-2H3,(H2,27,34)(H,31,35)(H2,29,30,36)/t18-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=111.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.563 g/mol
• logS: -4.47352
• SlogP: 1.50017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0475929
• Sterimol/B1: 2.44298
• Sterimol/B2: 3.11307
• Sterimol/B3: 5.59273
• Sterimol/B4: 12.1741
• Sterimol/L: 21.6651

Surface and Volume Properties

• Accessible surface: 818.226
• Positive charged surface: 543.365
• Negative charged surface: 271.391
• Volume: 471.5
• Hydrophobic surface: 571.03
• Hydrophilic surface: 247.196

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