PUBCHEM-ZINC03873145

MMsINC code: MMs03081745

• 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)=98.9876 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: 0.117477
• Sterimol/B1: 3.64522
• Sterimol/B2: 4.44601
• Sterimol/B3: 6.21227
• Sterimol/B4: 7.59905
• Sterimol/L: 17.5811

Surface and Volume Properties

• Accessible surface: 698.697
• Positive charged surface: 473.76
• Negative charged surface: 224.938
• Volume: 397.625
• Hydrophobic surface: 450.892
• Hydrophilic surface: 247.805

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