NIH-ZINC04042849

MMsINC code: MMs02529377

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)c1ccc(cc1C)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1
• InChI: InChI=1/C28H29N3O4/c1-19-17-22(9-10-23(19)35-18-20-7-5-4-6-8-20)26(32)24-25(21-11-13-29-14-12-21)31(16-15-30(2)3)28(34)27(24)33/h4-14,17,25,33H,15-16,18H2,1-3H3/t25-/m1/s1

Potential Energy
Epot(MMFF94)=130.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.557 g/mol
• logS: -4.4811
• SlogP: 4.47082
• Reactive groups: 1

Topological Properties

• Globularity: 0.0964784
• Sterimol/B1: 2.44821
• Sterimol/B2: 5.57566
• Sterimol/B3: 5.62882
• Sterimol/B4: 8.23601
• Sterimol/L: 20.8686

Surface and Volume Properties

• Accessible surface: 782.795
• Positive charged surface: 537.819
• Negative charged surface: 244.976
• Volume: 462.25
• Hydrophobic surface: 652.484
• Hydrophilic surface: 130.311

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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