NCID-ZINC04523197

MMsINC code: MMs02389698

• Type: Neutral
• Formula: C₃₁H₃₁N₅O₄
• SMILES: O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C31H31N5O4/c32-29-26-30(34-20-33-29)36(21-35-26)31-28(39-18-24-14-8-3-9-15-24)27(38-17-23-12-6-2-7-13-23)25(40-31)19-37-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H2,32,33,34)/t25-,27+,28-,31+/m0/s1

Potential Energy
Epot(MMFF94)=167.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.62 g/mol
• logS: -7.30192
• SlogP: 5.5882
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957192
• Sterimol/B1: 3.67846
• Sterimol/B2: 3.75401
• Sterimol/B3: 5.1963
• Sterimol/B4: 13.2075
• Sterimol/L: 18.6749

Surface and Volume Properties

• Accessible surface: 883.363
• Positive charged surface: 552.166
• Negative charged surface: 331.197
• Volume: 516.75
• Hydrophobic surface: 702.011
• Hydrophilic surface: 181.352

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0