PUBCHEM-ZINC03873144

MMsINC code: MMs03081743

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₅
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)CCCCN
• InChI: InChI=1/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=85.5102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.495 g/mol
• logS: -2.29593
• SlogP: 1.23517
• Reactive groups: 0

Topological Properties

• Globularity: 0.226513
• Sterimol/B1: 3.07964
• Sterimol/B2: 6.7757
• Sterimol/B3: 6.79166
• Sterimol/B4: 7.62294
• Sterimol/L: 15.8864

Surface and Volume Properties

• Accessible surface: 709.825
• Positive charged surface: 490.846
• Negative charged surface: 218.978
• Volume: 397.75
• Hydrophobic surface: 470.734
• Hydrophilic surface: 239.091

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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