PUBCHEM-ZINC05853445

MMsINC code: MMs03418212

• Type: Neutral
• Formula: C₂₃H₂₆N₅O₃+
• SMILES: O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)c(ccc3)C)/C(N(CCN(C)C)C1=O)c1cccnc1
• InChI: InChI=1/C23H25N5O3/c1-14-7-6-10-27-18(15(2)25-22(14)27)20(29)17-19(16-8-5-9-24-13-16)28(12-11-26(3)4)23(31)21(17)30/h5-10,13,19H,11-12H2,1-4H3,(H,29,30)/p+1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=122.777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.493 g/mol
• logS: -3.32715
• SlogP: 1.84404
• Reactive groups: 1

Topological Properties

• Globularity: 0.11453
• Sterimol/B1: 4.10072
• Sterimol/B2: 4.32479
• Sterimol/B3: 4.83083
• Sterimol/B4: 7.91334
• Sterimol/L: 17.8077

Surface and Volume Properties

• Accessible surface: 682.293
• Positive charged surface: 492.295
• Negative charged surface: 189.998
• Volume: 404.125
• Hydrophobic surface: 542.436
• Hydrophilic surface: 139.857

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 2
• 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