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CHEMDIV-ZINC04778563

 MMsINC code: MMs00953209
Type: Neutral
Formula: C22H39N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)C(NC(=O)C2CCC(CC2)C)CC(C)C)CC1
InChI:   InChI=1/C22H39N3O4/c1-5-29-22(28)25-12-10-18(11-13-25)23-21(27)19(14-15(2)3)24-20(26)17-8-6-16(4)7-9-17/h15-19H,5-14H2,1-4H3,(H,23,27)(H,24,26)/t16-,17+,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.571 g/mol  logS: -4.88783  SlogP: 3.0807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828439  Sterimol/B1: 2.55153  Sterimol/B2: 3.00792  Sterimol/B3: 6.17005
  Sterimol/B4: 6.4498  Sterimol/L: 20.397 
 
 Surface and Volume Properties
  Accessible surface: 713.852  Positive charged surface: 551.213  Negative charged surface: 162.639  Volume: 422
  Hydrophobic surface: 551.589  Hydrophilic surface: 162.263
 
 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
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Ions/Tautomers related molecules: no related molecules available.