PUBCHEM-ZINC05950495

MMsINC code: MMs03457171

• Type: Neutral
• Formula: C₂₄H₃₄N₃O₄+
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)C[N+](\N=C(/O)\c1ccccc1)(C)C
• InChI: InChI=1/C24H33N3O4/c1-24(2,3)31-23(30)25-20(16-18-12-8-6-9-13-18)21(28)17-27(4,5)26-22(29)19-14-10-7-11-15-19/h6-15,20-21,28H,16-17H2,1-5H3,(H-,25,26,29,30)/p+1/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=171.137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.553 g/mol
• logS: -4.18633
• SlogP: 3.47947
• Reactive groups: 0

Topological Properties

• Globularity: 0.164207
• Sterimol/B1: 3.60244
• Sterimol/B2: 3.63764
• Sterimol/B3: 6.94065
• Sterimol/B4: 7.62501
• Sterimol/L: 17.8946

Surface and Volume Properties

• Accessible surface: 700.188
• Positive charged surface: 488.571
• Negative charged surface: 211.617
• Volume: 430.25
• Hydrophobic surface: 565.397
• Hydrophilic surface: 134.791

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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