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PUBCHEM-ZINC05647043

 MMsINC code: MMs03333950
Type: Neutral
Formula: C22H29NO
SMILES:   O=C(NCCc1ccccc1)C1C2C1CC\C=C/CC\C=C/CC2
InChI:   InChI=1/C22H29NO/c24-22(23-17-16-18-12-8-7-9-13-18)21-19-14-10-5-3-1-2-4-6-11-15-20(19)21/h3-9,12-13,19-21H,1-2,10-11,14-17H2,(H,23,24)/b5-3-,6-4-/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.62286  SlogP: 4.67407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463163  Sterimol/B1: 2.59983  Sterimol/B2: 3.90715  Sterimol/B3: 4.28784
  Sterimol/B4: 5.30217  Sterimol/L: 18.471 
 
 Surface and Volume Properties
  Accessible surface: 624.328  Positive charged surface: 419.171  Negative charged surface: 205.157  Volume: 355.25
  Hydrophobic surface: 531.699  Hydrophilic surface: 92.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.