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MAYBRIDGE-ZINC01032966

 MMsINC code: MMs02150058
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)Nc2nn(c3c2c(N(C)C)ccc3)C)cc1
InChI:   InChI=1/C24H25N5O2/c1-28(2)20-10-7-11-21-22(20)23(27-29(21)3)26-24(30)25-18-12-14-19(15-13-18)31-16-17-8-5-4-6-9-17/h4-15H,16H2,1-3H3,(H2,25,26,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.48573  SlogP: 5.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242204  Sterimol/B1: 1.969  Sterimol/B2: 3.52327  Sterimol/B3: 3.60545
  Sterimol/B4: 9.27116  Sterimol/L: 22.7186 
 
 Surface and Volume Properties
  Accessible surface: 750.572  Positive charged surface: 511.805  Negative charged surface: 235.109  Volume: 409.625
  Hydrophobic surface: 672.126  Hydrophilic surface: 78.446
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.