PUBCHEM-ZINC04533904

MMsINC code: MMs03130826

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₄
• SMILES: O=C(NC(Cc1ccccc1)C=O)C(NC(=O)C(NC(=O)C)CC(C)C)C(C)C
• InChI: InChI=1/C22H33N3O4/c1-14(2)11-19(23-16(5)27)21(28)25-20(15(3)4)22(29)24-18(13-26)12-17-9-7-6-8-10-17/h6-10,13-15,18-20H,11-12H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)/t18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=111.044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.523 g/mol
• logS: -4.2677
• SlogP: 1.60437
• Reactive groups: 1

Topological Properties

• Globularity: 0.0669757
• Sterimol/B1: 2.07031
• Sterimol/B2: 4.36486
• Sterimol/B3: 5.56079
• Sterimol/B4: 6.53813
• Sterimol/L: 17.6985

Surface and Volume Properties

• Accessible surface: 693.155
• Positive charged surface: 456.635
• Negative charged surface: 236.52
• Volume: 406.5
• Hydrophobic surface: 505.375
• Hydrophilic surface: 187.78

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1