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NCID-ZINC01614222

 MMsINC code: MMs02264136
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3248 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: 0.16774  Sterimol/B1: 3.88728  Sterimol/B2: 4.2187  Sterimol/B3: 4.79676
  Sterimol/B4: 6.8367  Sterimol/L: 15.4212 
 
 Surface and Volume Properties
  Accessible surface: 580.583  Positive charged surface: 386.965  Negative charged surface: 193.617  Volume: 347.375
  Hydrophobic surface: 534.115  Hydrophilic surface: 46.468
 
 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.