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CHEMDIV-ZINC06808964

MMsINC code: MMs01036475

Type: Neutral
Formula: C20H24N4O
SMILES:   O=C(NC(CC)C)CC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C
InChI:   InChI=1/C20H24N4O/c1-5-13(2)21-20(25)11-17-14(3)22-19-12-18(23-24(19)15(17)4)16-9-7-6-8-10-16/h6-10,12-13H,5,11H2,1-4H3,(H,21,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -4.53221  SlogP: 4.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479281  Sterimol/B1: 2.11827  Sterimol/B2: 3.72811  Sterimol/B3: 3.97962
  Sterimol/B4: 8.22085  Sterimol/L: 18.5507 
 
 Surface and Volume Properties
  Accessible surface: 629.059  Positive charged surface: 382.516  Negative charged surface: 246.544  Volume: 342.875
  Hydrophobic surface: 528.334  Hydrophilic surface: 100.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.