ANALYTICONDISCOVERY-ZINC05434001

MMsINC code: MMs00037898

• Type: Neutral
• Formula: C₂₈H₂₆N₄O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C28H26N4O5/c1-34-19-11-9-18(10-12-19)21-13-14-29-27(30-21)31-23-15-35-26-24(16-36-25(23)26)37-28(33)32-22-8-4-6-17-5-2-3-7-20(17)22/h2-14,23-26H,15-16H2,1H3,(H,32,33)(H,29,30,31)/t23-,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=132.029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.539 g/mol
• logS: -7.66559
• SlogP: 4.5008
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321651
• Sterimol/B1: 3.44455
• Sterimol/B2: 4.65435
• Sterimol/B3: 5.45466
• Sterimol/B4: 6.43886
• Sterimol/L: 26.9976

Surface and Volume Properties

• Accessible surface: 833.669
• Positive charged surface: 561.026
• Negative charged surface: 255.851
• Volume: 463.5
• Hydrophobic surface: 706.116
• Hydrophilic surface: 127.553

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: 0
• Oprea's lead like rule: 0