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ENAMINE-ZINC03580028

 MMsINC code: MMs01517113
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)NC(CCC)C
InChI:   InChI=1/C20H24N2O3/c1-3-7-13(2)21-18(23)12-25-20(24)19-14-8-4-5-10-16(14)22-17-11-6-9-15(17)19/h4-5,8,10,13H,3,6-7,9,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.47272  SlogP: 3.18504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456269  Sterimol/B1: 3.54287  Sterimol/B2: 3.94344  Sterimol/B3: 4.39917
  Sterimol/B4: 7.5818  Sterimol/L: 17.3748 
 
 Surface and Volume Properties
  Accessible surface: 645.407  Positive charged surface: 426.937  Negative charged surface: 213.01  Volume: 339.375
  Hydrophobic surface: 512.366  Hydrophilic surface: 133.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.