PUBCHEM-ZINC05885748

MMsINC code: MMs03428870

• Type: Neutral
• Formula: C₂₄H₂₇N₄O₃+
• SMILES: O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)cccc3)/C(N(CCCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C24H26N4O3/c1-16-20(27-14-8-7-12-18(27)25-16)22(29)19-21(17-10-5-4-6-11-17)28(24(31)23(19)30)15-9-13-26(2)3/h4-8,10-12,14,21H,9,13,15H2,1-3H3,(H,29,30)/p+1/t21-/m1/s1

Potential Energy
Epot(MMFF94)=123.39 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.505 g/mol
• logS: -4.62659
• SlogP: 2.53072
• Reactive groups: 1

Topological Properties

• Globularity: 0.102879
• Sterimol/B1: 2.08246
• Sterimol/B2: 3.67087
• Sterimol/B3: 4.75157
• Sterimol/B4: 8.5416
• Sterimol/L: 17.6701

Surface and Volume Properties

• Accessible surface: 666.471
• Positive charged surface: 468.071
• Negative charged surface: 198.4
• Volume: 407.25
• Hydrophobic surface: 527.845
• Hydrophilic surface: 138.626

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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