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CHEMDIV-ZINC03895864

 MMsINC code: MMs00917635
Type: Neutral
Formula: C22H34N2O3
SMILES:   O(C)c1ccccc1CNC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C22H34N2O3/c1-15(2)13-19(24-21(25)17-11-9-16(3)10-12-17)22(26)23-14-18-7-5-6-8-20(18)27-4/h5-8,15-17,19H,9-14H2,1-4H3,(H,23,26)(H,24,25)/t16-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.525 g/mol  logS: -5.68312  SlogP: 3.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982539  Sterimol/B1: 2.47631  Sterimol/B2: 2.74936  Sterimol/B3: 5.3024
  Sterimol/B4: 8.68422  Sterimol/L: 16.8532 
 
 Surface and Volume Properties
  Accessible surface: 687.836  Positive charged surface: 511.637  Negative charged surface: 176.198  Volume: 392.875
  Hydrophobic surface: 580.38  Hydrophilic surface: 107.456
 
 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.