NCID-ZINC05106401

MMsINC code: MMs02442433

• Type: Neutral
• Formula: C₂₃H₂₄N₂O₄
• SMILES: OC1C(CCN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC(O)=O
• InChI: InChI=1/C23H24N2O4/c26-21(27)13-16-10-11-25(23(29)15-6-2-1-3-7-15)20(22(16)28)12-17-14-24-19-9-5-4-8-18(17)19/h1-9,14,16,20,22,24,28H,10-13H2,(H,26,27)/t16-,20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=112.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.455 g/mol
• logS: -3.64645
• SlogP: 3.07687
• Reactive groups: 0

Topological Properties

• Globularity: 0.260834
• Sterimol/B1: 2.29656
• Sterimol/B2: 4.35905
• Sterimol/B3: 4.89068
• Sterimol/B4: 9.26692
• Sterimol/L: 14.4198

Surface and Volume Properties

• Accessible surface: 601.18
• Positive charged surface: 364.909
• Negative charged surface: 233.675
• Volume: 370.125
• Hydrophobic surface: 412.009
• Hydrophilic surface: 189.171

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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