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ENAMINE-ZINC05617159

 MMsINC code: MMs01628314
Type: Neutral
Formula: C19H29NO2
SMILES:   O(CC(=O)NC1CCC(CC1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H29NO2/c1-13(2)17-10-7-15(4)11-18(17)22-12-19(21)20-16-8-5-14(3)6-9-16/h7,10-11,13-14,16H,5-6,8-9,12H2,1-4H3,(H,20,21)/t14-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -5.25902  SlogP: 4.19212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070072  Sterimol/B1: 1.969  Sterimol/B2: 3.92207  Sterimol/B3: 3.98339
  Sterimol/B4: 8.83863  Sterimol/L: 15.6092 
 
 Surface and Volume Properties
  Accessible surface: 610.902  Positive charged surface: 431.688  Negative charged surface: 179.215  Volume: 327.5
  Hydrophobic surface: 513.243  Hydrophilic surface: 97.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.