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PUBCHEM-ZINC02033798

 MMsINC code: MMs02860198
Type: Neutral
Formula: C22H29NO2
SMILES:   OC(=O)C(C(C)C)(CCCN1CCCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H29NO2/c1-17(2)22(21(24)25,13-8-16-23-14-5-6-15-23)20-12-7-10-18-9-3-4-11-19(18)20/h3-4,7,9-12,17H,5-6,8,13-16H2,1-2H3,(H,24,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.25421  SlogP: 4.6942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100467  Sterimol/B1: 2.06197  Sterimol/B2: 2.9412  Sterimol/B3: 5.78553
  Sterimol/B4: 8.53035  Sterimol/L: 15.7047 
 
 Surface and Volume Properties
  Accessible surface: 594.035  Positive charged surface: 407.01  Negative charged surface: 177.81  Volume: 349.5
  Hydrophobic surface: 498.144  Hydrophilic surface: 95.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.