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NCID-ZINC01621633

 MMsINC code: MMs02269496
Type: Neutral
Formula: C22H35NO
SMILES:   O(CCN1CCCCC1)C1(CC(CC(C1)C)(C)C)c1ccccc1
InChI:   InChI=1/C22H35NO/c1-19-16-21(2,3)18-22(17-19,20-10-6-4-7-11-20)24-15-14-23-12-8-5-9-13-23/h4,6-7,10-11,19H,5,8-9,12-18H2,1-3H3/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.528 g/mol  logS: -5.16992  SlogP: 5.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226746  Sterimol/B1: 2.41049  Sterimol/B2: 3.65534  Sterimol/B3: 7.25067
  Sterimol/B4: 8.12933  Sterimol/L: 13.5249 
 
 Surface and Volume Properties
  Accessible surface: 581.767  Positive charged surface: 434.576  Negative charged surface: 147.19  Volume: 362.75
  Hydrophobic surface: 532.931  Hydrophilic surface: 48.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02269497
NCID-ZINC01621633