IBS-ZINC02406038

MMsINC code: MMs01853584

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,25,33H,7,16-17,19H2,1-2H3/t25-/m1/s1

Potential Energy
Epot(MMFF94)=116.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.557 g/mol
• logS: -4.5224
• SlogP: 4.5525
• Reactive groups: 1

Topological Properties

• Globularity: 0.0872432
• Sterimol/B1: 4.12615
• Sterimol/B2: 4.6271
• Sterimol/B3: 6.05534
• Sterimol/B4: 6.62179
• Sterimol/L: 22.091

Surface and Volume Properties

• Accessible surface: 799.157
• Positive charged surface: 537.617
• Negative charged surface: 261.54
• Volume: 462.375
• Hydrophobic surface: 666.235
• Hydrophilic surface: 132.922

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: 0