ANALYTICONDISCOVERY-ZINC05438768

MMsINC code: MMs00038274

• Type: Neutral
• Formula: C₃₁H₃₄N₄O₅
• SMILES: O1C2C(OCC2NC(=O)CC2(CCCC2)CC(O)=O)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C31H34N4O5/c36-26(16-31(17-27(37)38)13-4-5-14-31)33-24-18-39-29-25(19-40-28(24)29)35-30-32-15-12-23(34-30)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-12,15,24-25,28-29H,4-5,13-14,16-19H2,(H,33,36)(H,37,38)(H,32,34,35)/t24-,25-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=142.809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.636 g/mol
• logS: -8.18332
• SlogP: 4.2987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0288703
• Sterimol/B1: 3.2118
• Sterimol/B2: 4.75408
• Sterimol/B3: 5.54579
• Sterimol/B4: 9.13958
• Sterimol/L: 26.2239

Surface and Volume Properties

• Accessible surface: 887.508
• Positive charged surface: 588.849
• Negative charged surface: 282.052
• Volume: 514.5
• Hydrophobic surface: 707.907
• Hydrophilic surface: 179.601

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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