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ENAMINE-ZINC05559740

 MMsINC code: MMs01622846
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC)c1ccccc1C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-3-24-19-7-5-4-6-18(19)20(23)22-14(2)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.95353  SlogP: 4.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910037  Sterimol/B1: 2.02961  Sterimol/B2: 3.54628  Sterimol/B3: 4.68178
  Sterimol/B4: 8.11477  Sterimol/L: 15.9057 
 
 Surface and Volume Properties
  Accessible surface: 584.761  Positive charged surface: 423.693  Negative charged surface: 161.068  Volume: 339.125
  Hydrophobic surface: 519.889  Hydrophilic surface: 64.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.