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PUBCHEM-ZINC02053872

 MMsINC code: MMs02866889
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(CC)c1ccc(-n2c(C)c(cc2C)\C=N\NC(=O)c2n3c(nc2C)C=CC=C3)cc1
InChI:   InChI=1/C24H25N5O2/c1-5-31-21-11-9-20(10-12-21)29-16(2)14-19(18(29)4)15-25-27-24(30)23-17(3)26-22-8-6-7-13-28(22)23/h6-15H,5H2,1-4H3,(H,27,30)/b25-15+

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Potential Energy
Epot(MMFF94)=127.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -4.40076  SlogP: 4.25916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716572  Sterimol/B1: 2.30423  Sterimol/B2: 4.45501  Sterimol/B3: 5.68181
  Sterimol/B4: 9.02349  Sterimol/L: 21.9007 
 
 Surface and Volume Properties
  Accessible surface: 761.747  Positive charged surface: 468.344  Negative charged surface: 293.403  Volume: 413
  Hydrophobic surface: 638.913  Hydrophilic surface: 122.834
 
 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.