NIH-ZINC04014003

MMsINC code: MMs02526977

• Type: Neutral
• Formula: C₂₈H₂₅N₃O₅
• SMILES: o1cccc1C1CC(=O)C2=C(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/h3-10,13,18,25-26H,11-12,14H2,1-2H3,(H,29,31,33)/t18-,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=100.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.524 g/mol
• logS: -5.2318
• SlogP: 4.92552
• Reactive groups: 1

Topological Properties

• Globularity: 0.187505
• Sterimol/B1: 2.3501
• Sterimol/B2: 4.21684
• Sterimol/B3: 7.60996
• Sterimol/B4: 10.2449
• Sterimol/L: 17.753

Surface and Volume Properties

• Accessible surface: 764.687
• Positive charged surface: 474.235
• Negative charged surface: 290.452
• Volume: 445.125
• Hydrophobic surface: 634.075
• Hydrophilic surface: 130.612

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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