ANALYTICONDISCOVERY-ZINC05433998

MMsINC code: MMs00037895

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)(C)C)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C28H32N4O5/c1-28(2,3)18-7-9-19(10-8-18)30-27(33)37-23-16-36-24-22(15-35-25(23)24)32-26-29-14-13-21(31-26)17-5-11-20(34-4)12-6-17/h5-14,22-25H,15-16H2,1-4H3,(H,30,33)(H,29,31,32)/t22-,23+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=137.936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.587 g/mol
• logS: -7.80729
• SlogP: 4.6451
• Reactive groups: 0

Topological Properties

• Globularity: 0.0158457
• Sterimol/B1: 2.11949
• Sterimol/B2: 4.27911
• Sterimol/B3: 4.72214
• Sterimol/B4: 5.0344
• Sterimol/L: 28.7111

Surface and Volume Properties

• Accessible surface: 856.441
• Positive charged surface: 617.467
• Negative charged surface: 233.54
• Volume: 484.75
• Hydrophobic surface: 674.89
• Hydrophilic surface: 181.551

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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