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CHEMDIV-ZINC06746417

 MMsINC code: MMs01009333
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(NCc1cccnc1)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C24H25N5O/c1-16-21(11-12-22(30)26-15-19-8-7-13-25-14-19)18(3)29-24(27-16)23(17(2)28-29)20-9-5-4-6-10-20/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -4.41229  SlogP: 4.95352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766601  Sterimol/B1: 2.23318  Sterimol/B2: 3.02421  Sterimol/B3: 6.36578
  Sterimol/B4: 6.88088  Sterimol/L: 20.1426 
 
 Surface and Volume Properties
  Accessible surface: 726.827  Positive charged surface: 465.047  Negative charged surface: 261.781  Volume: 401
  Hydrophobic surface: 634.46  Hydrophilic surface: 92.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.