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ENAMINE-ZINC02627546

 MMsINC code: MMs01259886
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O3/c1-14-6-8-15(9-7-14)11-24-20(27)13-26-21(28)19(25-22(26)29)10-16-12-23-18-5-3-2-4-17(16)18/h2-9,12,19,23H,10-11,13H2,1H3,(H,24,27)(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.56815  SlogP: 2.52199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329035  Sterimol/B1: 3.17274  Sterimol/B2: 4.05304  Sterimol/B3: 4.83213
  Sterimol/B4: 5.00668  Sterimol/L: 21.3713 
 
 Surface and Volume Properties
  Accessible surface: 685.753  Positive charged surface: 410.072  Negative charged surface: 272.502  Volume: 372.75
  Hydrophobic surface: 495.408  Hydrophilic surface: 190.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.