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ENAMINE-ZINC03307331

 MMsINC code: MMs01361946
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N(CC(=O)Nc2cc(cc(c2)C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H22N4O3/c1-13-7-14(2)9-16(8-13)24-20(27)12-26-21(28)19(25-22(26)29)10-15-11-23-18-6-4-3-5-17(15)18/h3-9,11,19,23H,10,12H2,1-2H3,(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)=59.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.09803  SlogP: 2.88631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627476  Sterimol/B1: 2.8299  Sterimol/B2: 4.87465  Sterimol/B3: 5.56936
  Sterimol/B4: 5.60984  Sterimol/L: 19.1182 
 
 Surface and Volume Properties
  Accessible surface: 669.542  Positive charged surface: 404.724  Negative charged surface: 261.176  Volume: 370.25
  Hydrophobic surface: 491.333  Hydrophilic surface: 178.209
 
 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.