PUBCHEM-ZINC06382325

MMsINC code: MMs03697113

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCN(C)C)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C23H26N2O4/c1-14-8-9-15(2)18(12-14)21(27)19-20(16-6-5-7-17(26)13-16)25(11-10-24(3)4)23(29)22(19)28/h5-9,12-13,20,26,28H,10-11H2,1-4H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=97.0926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.34638
• SlogP: 3.24444
• Reactive groups: 1

Topological Properties

• Globularity: 0.240428
• Sterimol/B1: 4.12694
• Sterimol/B2: 5.00068
• Sterimol/B3: 6.0703
• Sterimol/B4: 6.45676
• Sterimol/L: 15.62

Surface and Volume Properties

• Accessible surface: 624.508
• Positive charged surface: 419.27
• Negative charged surface: 205.238
• Volume: 388.375
• Hydrophobic surface: 487.656
• Hydrophilic surface: 136.852

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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