PUBCHEM-ZINC01110181

MMsINC code: MMs02771910

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1/C21H23N3O4/c25-19(23-13-14-4-3-11-22-12-14)15-7-9-16(10-8-15)24-20(26)17-5-1-2-6-18(17)21(27)28/h3-4,7-12,17-18H,1-2,5-6,13H2,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=66.5459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.432 g/mol
• logS: -3.33448
• SlogP: 3.1075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0494634
• Sterimol/B1: 2.38427
• Sterimol/B2: 4.42783
• Sterimol/B3: 5.02118
• Sterimol/B4: 5.81712
• Sterimol/L: 20.3959

Surface and Volume Properties

• Accessible surface: 659.588
• Positive charged surface: 444.964
• Negative charged surface: 214.624
• Volume: 362.625
• Hydrophobic surface: 494.365
• Hydrophilic surface: 165.223

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