IBS-ZINC02138775

MMsINC code: MMs01794421

• 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)=71.5138 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: 0.12346
• Sterimol/B1: 2.4482
• Sterimol/B2: 4.24993
• Sterimol/B3: 5.10549
• Sterimol/B4: 9.46627
• Sterimol/L: 17.7103

Surface and Volume Properties

• Accessible surface: 674.745
• Positive charged surface: 401.163
• Negative charged surface: 273.582
• Volume: 380.5
• Hydrophobic surface: 479.73
• Hydrophilic surface: 195.015

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