PUBCHEM-ZINC05800331

MMsINC code: MMs03391848

• Type: Neutral
• Formula: C₂₃H₂₆N₅O₃+
• SMILES: O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)cccc3)/C(N(CCCN(C)C)C1=O)c1cccnc1
• InChI: InChI=1/C23H25N5O3/c1-15-19(27-12-5-4-9-17(27)25-15)21(29)18-20(16-8-6-10-24-14-16)28(23(31)22(18)30)13-7-11-26(2)3/h4-6,8-10,12,14,20H,7,11,13H2,1-3H3,(H,29,30)/p+1/t20-/m1/s1

Potential Energy
Epot(MMFF94)=124.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.493 g/mol
• logS: -3.36845
• SlogP: 1.92572
• Reactive groups: 1

Topological Properties

• Globularity: 0.10098
• Sterimol/B1: 2.09269
• Sterimol/B2: 3.57906
• Sterimol/B3: 4.84631
• Sterimol/B4: 8.53257
• Sterimol/L: 17.6702

Surface and Volume Properties

• Accessible surface: 663.086
• Positive charged surface: 476.36
• Negative charged surface: 186.726
• Volume: 403.5
• Hydrophobic surface: 513.086
• Hydrophilic surface: 150

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