PUBCHEM-ZINC02034913

MMsINC code: MMs02860790

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: OC(CN(C(=O)Nc1cc([N+](=O)[O-])ccc1C)C1CCCCC1)c1ccccc1
• InChI: InChI=1/C22H27N3O4/c1-16-12-13-19(25(28)29)14-20(16)23-22(27)24(18-10-6-3-7-11-18)15-21(26)17-8-4-2-5-9-17/h2,4-5,8-9,12-14,18,21,26H,3,6-7,10-11,15H2,1H3,(H,23,27)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=104.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -5.3094
• SlogP: 4.89892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0777549
• Sterimol/B1: 2.85542
• Sterimol/B2: 3.67265
• Sterimol/B3: 3.9007
• Sterimol/B4: 11.2016
• Sterimol/L: 16.8709

Surface and Volume Properties

• Accessible surface: 645.153
• Positive charged surface: 367.008
• Negative charged surface: 278.145
• Volume: 379.375
• Hydrophobic surface: 536.284
• Hydrophilic surface: 108.869

Pharmacophoric Properties

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