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CHEMDIV-ZINC04733461

 MMsINC code: MMs00945781
Type: Neutral
Formula: C21H20N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C21H20N4O/c1-3-15-6-4-5-14(2)19(15)24-21-20(16-7-9-17(26)10-8-16)23-18-13-22-11-12-25(18)21/h4-13,24,26H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -4.80494  SlogP: 4.73079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251782  Sterimol/B1: 2.28117  Sterimol/B2: 2.46391  Sterimol/B3: 7.11411
  Sterimol/B4: 9.43309  Sterimol/L: 14.8237 
 
 Surface and Volume Properties
  Accessible surface: 582.804  Positive charged surface: 382.648  Negative charged surface: 200.156  Volume: 342.25
  Hydrophobic surface: 451.639  Hydrophilic surface: 131.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.