PUBCHEM-ZINC06135069

MMsINC code: MMs03555219

• Type: Neutral
• Formula: C₂₂H₃₇N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C22H37N5O5/c1-12(2)10-15(25-20(30)14-7-8-18(28)24-14)21(31)26-16(11-13(3)4)22(32)27-9-5-6-17(27)19(23)29/h12-17H,5-11H2,1-4H3,(H2,23,29)(H,24,28)(H,25,30)(H,26,31)/t14-,15-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=134.487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.568 g/mol
• logS: -4.35714
• SlogP: -0.1969
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667932
• Sterimol/B1: 2.05684
• Sterimol/B2: 3.10279
• Sterimol/B3: 4.80707
• Sterimol/B4: 10.326
• Sterimol/L: 19.3458

Surface and Volume Properties

• Accessible surface: 761.196
• Positive charged surface: 541.069
• Negative charged surface: 220.128
• Volume: 435.125
• Hydrophobic surface: 467.665
• Hydrophilic surface: 293.531

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0