ANALYTICONDISCOVERY-ZINC04222208

MMsINC code: MMs00030643

• Type: Neutral
• Formula: C₂₇H₂₆N₄O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccncc4)C3)C2=O)cc1
• InChI: InChI=1/C27H26N4O5/c1-35-19-4-5-20(24(15-19)36-2)17-3-6-22-21(13-17)27(34)31-12-9-18(14-23(31)26(33)30-22)29-25(32)16-7-10-28-11-8-16/h3-8,10-11,13,15,18,23H,9,12,14H2,1-2H3,(H,29,32)(H,30,33)/t18-,23-/m0/s1

Potential Energy
Epot(MMFF94)=145.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.528 g/mol
• logS: -5.5378
• SlogP: 3.1211
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663829
• Sterimol/B1: 2.32838
• Sterimol/B2: 3.27664
• Sterimol/B3: 6.41711
• Sterimol/B4: 7.74748
• Sterimol/L: 23.7612

Surface and Volume Properties

• Accessible surface: 773.664
• Positive charged surface: 546.917
• Negative charged surface: 221.961
• Volume: 447.25
• Hydrophobic surface: 623.417
• Hydrophilic surface: 150.247

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0