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CHEMDIV-ZINC06806847

 MMsINC code: MMs01034300
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)Cn1nc2CCCCc2c1
InChI:   InChI=1/C19H22N4O/c24-19(13-23-12-15-5-1-3-7-17(15)22-23)20-10-9-14-11-21-18-8-4-2-6-16(14)18/h2,4,6,8,11-12,21H,1,3,5,7,9-10,13H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.09558  SlogP: 2.86841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477949  Sterimol/B1: 2.4293  Sterimol/B2: 2.62286  Sterimol/B3: 4.98822
  Sterimol/B4: 6.2997  Sterimol/L: 18.7582 
 
 Surface and Volume Properties
  Accessible surface: 618.763  Positive charged surface: 436.227  Negative charged surface: 177.817  Volume: 321.75
  Hydrophobic surface: 496.107  Hydrophilic surface: 122.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.