ANALYTICONDISCOVERY-ZINC05434215

MMsINC code: MMs00038121

• Type: Neutral
• Formula: C₃₀H₂₆N₄O₅
• SMILES: O1C2C(OCC2NC(=O)c2cc3OCOc3cc2)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C30H26N4O5/c35-29(21-10-11-25-26(14-21)39-17-38-25)32-23-15-36-28-24(16-37-27(23)28)34-30-31-13-12-22(33-30)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-14,23-24,27-28H,15-17H2,(H,32,35)(H,31,33,34)/t23-,24-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=145.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.561 g/mol
• logS: -7.98603
• SlogP: 3.916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0102458
• Sterimol/B1: 3.14762
• Sterimol/B2: 3.63124
• Sterimol/B3: 3.65931
• Sterimol/B4: 9.57629
• Sterimol/L: 27.3478

Surface and Volume Properties

• Accessible surface: 848.176
• Positive charged surface: 530.373
• Negative charged surface: 301.196
• Volume: 483.375
• Hydrophobic surface: 687.639
• Hydrophilic surface: 160.537

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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