PUBCHEM-ZINC05885251

MMsINC code: MMs03428579

• Type: Neutral
• Formula: C₂₄H₂₇N₄O₃+
• SMILES: O=C1/C(=C(\O)/c2[n+]3c([nH]c2C)c(ccc3)C)/C(N(CCN(C)C)C1=O)c1ccccc1
• InChI: InChI=1/C24H26N4O3/c1-15-9-8-12-27-19(16(2)25-23(15)27)21(29)18-20(17-10-6-5-7-11-17)28(14-13-26(3)4)24(31)22(18)30/h5-12,20H,13-14H2,1-4H3,(H,29,30)/p+1/t20-/m0/s1

Potential Energy
Epot(MMFF94)=121.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.505 g/mol
• logS: -4.58529
• SlogP: 2.44904
• Reactive groups: 1

Topological Properties

• Globularity: 0.11651
• Sterimol/B1: 4.0845
• Sterimol/B2: 4.49264
• Sterimol/B3: 5.07141
• Sterimol/B4: 7.75407
• Sterimol/L: 17.7965

Surface and Volume Properties

• Accessible surface: 691.06
• Positive charged surface: 480.621
• Negative charged surface: 210.439
• Volume: 411.25
• Hydrophobic surface: 567.054
• Hydrophilic surface: 124.006

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