PUBCHEM-ZINC06912756

MMsINC code: MMs03902103

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C(C)C)CC(C)C
• InChI: InChI=1/C22H31N3O4/c1-12(2)9-16(22(28)29)23-21(27)19(13(3)4)24-20(26)18-11-15-10-14(5)7-8-17(15)25(18)6/h7-8,10-13,16,19H,9H2,1-6H3,(H,23,27)(H,24,26)(H,28,29)/t16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=73.0918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.507 g/mol
• logS: -4.80034
• SlogP: 3.21582
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746352
• Sterimol/B1: 3.04889
• Sterimol/B2: 3.26973
• Sterimol/B3: 5.4387
• Sterimol/B4: 7.76514
• Sterimol/L: 19.575

Surface and Volume Properties

• Accessible surface: 705.895
• Positive charged surface: 452.991
• Negative charged surface: 246.386
• Volume: 401.25
• Hydrophobic surface: 497.632
• Hydrophilic surface: 208.263

Pharmacophoric Properties

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