ENAMINE-ZINC00639108

MMsINC code: MMs01234706

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₃+2
• SMILES: O1c2c(C=C(c3[nH+]c4c([nH]3)cccc4)C1=O)ccc(O)c2C[NH+]1CCCCC1CC
• InChI: InChI=1/C24H25N3O3/c1-2-16-7-5-6-12-27(16)14-18-21(28)11-10-15-13-17(24(29)30-22(15)18)23-25-19-8-3-4-9-20(19)26-23/h3-4,8-11,13,16,28H,2,5-7,12,14H2,1H3,(H,25,26)/p+2/t16-/m0/s1

Potential Energy
Epot(MMFF94)=48.9663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.498 g/mol
• logS: -5.54386
• SlogP: 2.761
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639112
• Sterimol/B1: 2.57989
• Sterimol/B2: 3.06133
• Sterimol/B3: 7.21078
• Sterimol/B4: 7.37078
• Sterimol/L: 20.0101

Surface and Volume Properties

• Accessible surface: 680.466
• Positive charged surface: 479.849
• Negative charged surface: 200.617
• Volume: 397.75
• Hydrophobic surface: 520.175
• Hydrophilic surface: 160.291

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 3
• 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