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ENAMINE-ZINC03245352

 MMsINC code: MMs01327279
Type: Neutral
Formula: C22H19N3O3
SMILES:   O=C1N(CC(=O)c2c3c([nH]c2C)cccc3)C(=O)NC12CCc1c2cccc1
InChI:   InChI=1/C22H19N3O3/c1-13-19(15-7-3-5-9-17(15)23-13)18(26)12-25-20(27)22(24-21(25)28)11-10-14-6-2-4-8-16(14)22/h2-9,23H,10-12H2,1H3,(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.89057  SlogP: 3.36399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805916  Sterimol/B1: 1.99476  Sterimol/B2: 3.99248  Sterimol/B3: 4.62896
  Sterimol/B4: 8.59593  Sterimol/L: 17.1138 
 
 Surface and Volume Properties
  Accessible surface: 609.993  Positive charged surface: 342.9  Negative charged surface: 262.273  Volume: 348.5
  Hydrophobic surface: 478.121  Hydrophilic surface: 131.872
 
 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.