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CHEMDIV-ZINC02923636

 MMsINC code: MMs00891874
Type: Neutral
Formula: C22H32N2O3
SMILES:   O(CC)c1ccccc1CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C22H32N2O3/c1-4-27-19-8-6-5-7-17(19)15-24-20(25)13-14-22(24,3)21(26)23-18-11-9-16(2)10-12-18/h5-8,16,18H,4,9-15H2,1-3H3,(H,23,26)/t16-,18+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.52128  SlogP: 3.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241109  Sterimol/B1: 2.3838  Sterimol/B2: 2.45543  Sterimol/B3: 6.4364
  Sterimol/B4: 8.94335  Sterimol/L: 14.5874 
 
 Surface and Volume Properties
  Accessible surface: 587.709  Positive charged surface: 404.103  Negative charged surface: 183.607  Volume: 382.375
  Hydrophobic surface: 490.387  Hydrophilic surface: 97.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.