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NCID-ZINC05809466

 MMsINC code: MMs02499299
Type: Neutral
Formula: C22H25NO2
SMILES:   O1C(NC2CCCC12\C=C/OCC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H25NO2/c1-2-24-17-16-21-15-9-14-20(21)23-22(25-21,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,16-17,20,23H,2,9,14-15H2,1H3/b17-16-/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -4.61551  SlogP: 4.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.514335  Sterimol/B1: 2.43045  Sterimol/B2: 5.33559  Sterimol/B3: 5.92203
  Sterimol/B4: 7.80544  Sterimol/L: 12.2564 
 
 Surface and Volume Properties
  Accessible surface: 565.412  Positive charged surface: 375.125  Negative charged surface: 190.287  Volume: 345.375
  Hydrophobic surface: 530.361  Hydrophilic surface: 35.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.