ENAMINE-ZINC06605641

MMsINC code: MMs01684800

• Type: Neutral
• Formula: C₂₃H₂₆N₅O₃+
• SMILES: O=C1N(CC(=O)NC(C(C)C)c2[nH+]c3c([nH]2)cccc3)C(=O)NC1(C)c1ccccc1
• InChI: InChI=1/C23H25N5O3/c1-14(2)19(20-24-16-11-7-8-12-17(16)25-20)26-18(29)13-28-21(30)23(3,27-22(28)31)15-9-5-4-6-10-15/h4-12,14,19H,13H2,1-3H3,(H,24,25)(H,26,29)(H,27,31)/p+1/t19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=38.3147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.493 g/mol
• logS: -5.02795
• SlogP: 2.6695
• Reactive groups: 0

Topological Properties

• Globularity: 0.115029
• Sterimol/B1: 2.53982
• Sterimol/B2: 4.37926
• Sterimol/B3: 4.87156
• Sterimol/B4: 7.48348
• Sterimol/L: 17.7572

Surface and Volume Properties

• Accessible surface: 675.874
• Positive charged surface: 424.447
• Negative charged surface: 251.427
• Volume: 401.5
• Hydrophobic surface: 488.627
• Hydrophilic surface: 187.247

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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