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ENAMINE-ZINC04935229

 MMsINC code: MMs01566911
Type: Neutral
Formula: C21H29NO3
SMILES:   Oc1cc(ccc1)C(O)CN(C(=O)C12CC3CC(C1)CC(C2)C3)CC
InChI:   InChI=1/C21H29NO3/c1-2-22(13-19(24)17-4-3-5-18(23)9-17)20(25)21-10-14-6-15(11-21)8-16(7-14)12-21/h3-5,9,14-16,19,23-24H,2,6-8,10-13H2,1H3/t14-,15+,16-,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -4.58561  SlogP: 3.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831068  Sterimol/B1: 2.41742  Sterimol/B2: 2.69769  Sterimol/B3: 5.13342
  Sterimol/B4: 6.66366  Sterimol/L: 16.5384 
 
 Surface and Volume Properties
  Accessible surface: 571.719  Positive charged surface: 405.016  Negative charged surface: 166.703  Volume: 341.125
  Hydrophobic surface: 458.646  Hydrophilic surface: 113.073
 
 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.