CHEMBRIDGE-ZINC04954304

MMsINC code: MMs00814554

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCN(C)C)C1=O)c1ccc(O)cc1
• InChI: InChI=1/C23H26N2O4/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(26)10-8-16)25(12-11-24(3)4)23(29)22(19)28/h5-10,13,20,26,28H,11-12H2,1-4H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=101.849 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: 0.157301
• Sterimol/B1: 3.90584
• Sterimol/B2: 3.95656
• Sterimol/B3: 4.61089
• Sterimol/B4: 7.6281
• Sterimol/L: 15.0028

Surface and Volume Properties

• Accessible surface: 614.412
• Positive charged surface: 425.772
• Negative charged surface: 188.639
• Volume: 386.75
• Hydrophobic surface: 456.986
• Hydrophilic surface: 157.426

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