PUBCHEM-ZINC03873147

MMsINC code: MMs03081749

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=94.4508 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: 0.160003
• Sterimol/B1: 3.21487
• Sterimol/B2: 6.55801
• Sterimol/B3: 6.57335
• Sterimol/B4: 7.33788
• Sterimol/L: 16.5487

Surface and Volume Properties

• Accessible surface: 711.597
• Positive charged surface: 497.718
• Negative charged surface: 213.879
• Volume: 395.125
• Hydrophobic surface: 472.293
• Hydrophilic surface: 239.304

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