ANALYTICONDISCOVERY-ZINC05434205

MMsINC code: MMs00038108

• Type: Neutral
• Formula: C₂₈H₃₀N₄O₆
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)(C)C)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
• InChI: InChI=1/C28H30N4O6/c1-28(2,3)17-5-7-18(8-6-17)30-27(33)38-23-14-35-24-20(13-34-25(23)24)32-26-29-11-10-19(31-26)16-4-9-21-22(12-16)37-15-36-21/h4-12,20,23-25H,13-15H2,1-3H3,(H,30,33)(H,29,31,32)/t20-,23+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=136.802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.57 g/mol
• logS: -7.71201
• SlogP: 4.3652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0177609
• Sterimol/B1: 2.19216
• Sterimol/B2: 4.65999
• Sterimol/B3: 5.00298
• Sterimol/B4: 5.14888
• Sterimol/L: 26.9165

Surface and Volume Properties

• Accessible surface: 847.544
• Positive charged surface: 601.217
• Negative charged surface: 240.872
• Volume: 483
• Hydrophobic surface: 621.401
• Hydrophilic surface: 226.143

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