ENAMINE-ZINC06605633

MMsINC code: MMs01684796

• 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)=39.411 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: 0.0569338
• Sterimol/B1: 2.57704
• Sterimol/B2: 3.06214
• Sterimol/B3: 4.944
• Sterimol/B4: 8.13838
• Sterimol/L: 20.3571

Surface and Volume Properties

• Accessible surface: 683.148
• Positive charged surface: 421.22
• Negative charged surface: 261.928
• Volume: 407.875
• Hydrophobic surface: 494.359
• Hydrophilic surface: 188.789

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