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ENAMINE-ZINC02630488

 MMsINC code: MMs01261849
Type: Neutral
Formula: C21H21N5O2
SMILES:   O=C(NNC(=O)Cc1c2c([nH]c1)cccc2)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C21H21N5O2/c1-3-26-13(2)23-18-10-14(8-9-19(18)26)21(28)25-24-20(27)11-15-12-22-17-7-5-4-6-16(15)17/h4-10,12,22H,3,11H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -4.56798  SlogP: 3.11599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395338  Sterimol/B1: 2.3847  Sterimol/B2: 4.02472  Sterimol/B3: 4.16232
  Sterimol/B4: 7.29727  Sterimol/L: 19.7819 
 
 Surface and Volume Properties
  Accessible surface: 667.191  Positive charged surface: 397.782  Negative charged surface: 265.579  Volume: 360.75
  Hydrophobic surface: 479.217  Hydrophilic surface: 187.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.