PUBCHEM-ZINC06907356

MMsINC code: MMs03897791

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1N(C(CCCC)C(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1/C22H23N3O5/c1-2-3-13-17(19(26)24-18(21(28)29)14-9-5-4-6-10-14)25-20(27)15-11-7-8-12-16(15)23-22(25)30/h4-12,17-18H,2-3,13H2,1H3,(H,23,30)(H,24,26)(H,28,29)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=70.0798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -5.32764
• SlogP: 3.2707
• Reactive groups: 0

Topological Properties

• Globularity: 0.094959
• Sterimol/B1: 2.44569
• Sterimol/B2: 3.81106
• Sterimol/B3: 4.11441
• Sterimol/B4: 10.4276
• Sterimol/L: 17.9661

Surface and Volume Properties

• Accessible surface: 683.719
• Positive charged surface: 398.135
• Negative charged surface: 285.584
• Volume: 379.375
• Hydrophobic surface: 486.152
• Hydrophilic surface: 197.567

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• 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