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CHEMDIV-ZINC03895863

 MMsINC code: MMs00917634
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1cc(ccc1)CC)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-5-17-7-6-8-19(14-17)23-22(26)20(13-15(2)3)24-21(25)18-11-9-16(4)10-12-18/h6-8,14-16,18,20H,5,9-13H2,1-4H3,(H,23,26)(H,24,25)/t16-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -6.67784  SlogP: 4.54467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672197  Sterimol/B1: 2.96982  Sterimol/B2: 5.10042  Sterimol/B3: 5.13481
  Sterimol/B4: 6.46168  Sterimol/L: 18.0745 
 
 Surface and Volume Properties
  Accessible surface: 657.323  Positive charged surface: 467.563  Negative charged surface: 189.76  Volume: 382.75
  Hydrophobic surface: 538.489  Hydrophilic surface: 118.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.