PUBCHEM-ZINC04823953

MMsINC code: MMs03175591

• Type: Neutral
• Formula: C₂₉H₂₇N₅O₃
• SMILES: O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)CC1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C29H27N5O3/c30-27-26-28(32-18-31-27)34(19-33-26)25-16-23(35)24(37-25)17-36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19,23-25,35H,16-17H2,(H2,30,31,32)/t23-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=164.574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.567 g/mol
• logS: -7.01587
• SlogP: 4.4726
• Reactive groups: 0

Topological Properties

• Globularity: 0.175147
• Sterimol/B1: 2.43766
• Sterimol/B2: 3.3052
• Sterimol/B3: 8.05271
• Sterimol/B4: 9.20376
• Sterimol/L: 17.7577

Surface and Volume Properties

• Accessible surface: 763.05
• Positive charged surface: 497.327
• Negative charged surface: 265.723
• Volume: 468.75
• Hydrophobic surface: 549.879
• Hydrophilic surface: 213.171

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0