PUBCHEM-ZINC06524097

MMsINC code: MMs03782174

• Type: Neutral
• Formula: C₂₂H₃₈N₄O₄
• SMILES: O1C(C=CC1N1C=C(CNCCCCCCCCCCCCN)C(=O)NC1=O)CO
• InChI: InChI=1/C22H38N4O4/c23-13-9-7-5-3-1-2-4-6-8-10-14-24-15-18-16-26(22(29)25-21(18)28)20-12-11-19(17-27)30-20/h11-12,16,19-20,24,27H,1-10,13-15,17,23H2,(H,25,28,29)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=1.77427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.57 g/mol
• logS: -4.14884
• SlogP: 2.1448
• Reactive groups: 0

Topological Properties

• Globularity: 0.0180349
• Sterimol/B1: 3.50758
• Sterimol/B2: 3.79666
• Sterimol/B3: 5.00655
• Sterimol/B4: 6.78766
• Sterimol/L: 27.4793

Surface and Volume Properties

• Accessible surface: 825.374
• Positive charged surface: 656.68
• Negative charged surface: 168.694
• Volume: 435.75
• Hydrophobic surface: 538.096
• Hydrophilic surface: 287.278

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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