COMGENEX-ZINC06724691

MMsINC code: MMs01195302

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₃
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCCC1
• InChI: InChI=1/C22H33N3O3/c1-16(2)13-21(26)24-17-8-9-20(25-10-4-3-5-11-25)19(14-17)22(27)23-15-18-7-6-12-28-18/h8-9,14,16,18H,3-7,10-13,15H2,1-2H3,(H,23,27)(H,24,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=134.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.524 g/mol
• logS: -4.34925
• SlogP: 3.5703
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722951
• Sterimol/B1: 3.20826
• Sterimol/B2: 3.30867
• Sterimol/B3: 4.32944
• Sterimol/B4: 10.574
• Sterimol/L: 17.4792

Surface and Volume Properties

• Accessible surface: 712.671
• Positive charged surface: 560.011
• Negative charged surface: 152.66
• Volume: 394.25
• Hydrophobic surface: 597.385
• Hydrophilic surface: 115.286

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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