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PUBCHEM-ZINC06416413

 MMsINC code: MMs03717500
Type: Neutral
Formula: C21H20N4O
SMILES:   OC(CNc1ncnc2[nH]c(c(c12)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -6.86865  SlogP: 4.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703049  Sterimol/B1: 3.45987  Sterimol/B2: 3.48232  Sterimol/B3: 5.35816
  Sterimol/B4: 7.20397  Sterimol/L: 16.114 
 
 Surface and Volume Properties
  Accessible surface: 597.972  Positive charged surface: 409.247  Negative charged surface: 184.156  Volume: 339.625
  Hydrophobic surface: 447.278  Hydrophilic surface: 150.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.