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ENAMINE-ZINC04836693

 MMsINC code: MMs01556343
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NC1(CCCC1)C#N
InChI:   InChI=1/C19H18N2O3/c20-13-19(10-3-4-11-19)21-17(22)12-24-18(23)16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9H,3-4,10-12H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.15035  SlogP: 2.94918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340404  Sterimol/B1: 3.39706  Sterimol/B2: 3.52639  Sterimol/B3: 4.91019
  Sterimol/B4: 6.38989  Sterimol/L: 17.997 
 
 Surface and Volume Properties
  Accessible surface: 589.526  Positive charged surface: 337.227  Negative charged surface: 241.228  Volume: 312
  Hydrophobic surface: 466.694  Hydrophilic surface: 122.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.