NIH-ZINC04013996

MMsINC code: MMs02526966

• Type: Neutral
• Formula: C₂₈H₂₅N₃O₅
• SMILES: o1cccc1C1CC(=O)C2C(N=C(C)C(C(=O)Nc3nc(ccc3)C)C2c2cc3OCOc3cc2)=C1
• InChI: InChI=1/C28H25N3O5/c1-15-5-3-7-24(29-15)31-28(33)25-16(2)30-19-11-18(21-6-4-10-34-21)12-20(32)27(19)26(25)17-8-9-22-23(13-17)36-14-35-22/h3-11,13,18,25-27H,12,14H2,1-2H3,(H,29,31,33)/t18-,25+,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=108.92 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.524 g/mol
• logS: -5.09677
• SlogP: 4.78142
• Reactive groups: 0

Topological Properties

• Globularity: 0.118719
• Sterimol/B1: 2.73326
• Sterimol/B2: 4.1365
• Sterimol/B3: 4.84603
• Sterimol/B4: 10.7959
• Sterimol/L: 19.7026

Surface and Volume Properties

• Accessible surface: 751.917
• Positive charged surface: 456.866
• Negative charged surface: 295.051
• Volume: 447.625
• Hydrophobic surface: 604.208
• Hydrophilic surface: 147.709

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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