NIH-ZINC06498871

MMsINC code: MMs02537932

• Type: Neutral
• Formula: C₂₇H₂₇N₃O₄
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1
• InChI: InChI=1/C27H27N3O4/c1-29(2)16-17-30-24(20-12-14-28-15-13-20)23(26(32)27(30)33)25(31)21-8-10-22(11-9-21)34-18-19-6-4-3-5-7-19/h3-15,24,32H,16-18H2,1-2H3/t24-/m1/s1

Potential Energy
Epot(MMFF94)=124.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.53 g/mol
• logS: -4.32063
• SlogP: 4.1624
• Reactive groups: 1

Topological Properties

• Globularity: 0.0996433
• Sterimol/B1: 3.45946
• Sterimol/B2: 4.65797
• Sterimol/B3: 6.50542
• Sterimol/B4: 7.15604
• Sterimol/L: 20.9034

Surface and Volume Properties

• Accessible surface: 765.367
• Positive charged surface: 514.44
• Negative charged surface: 250.927
• Volume: 444.5
• Hydrophobic surface: 632.205
• Hydrophilic surface: 133.162

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