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OTAVA-ZINC01809202

 MMsINC code: MMs02564654
Type: Neutral
Formula: C27H28N4O2
SMILES:   O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2)cc1)CCN(CC)CC
InChI:   InChI=1/C27H28N4O2/c1-3-31(4-2)18-19-33-27(32)21-14-16-22(17-15-21)28-26-23-12-8-9-13-24(23)29-25(30-26)20-10-6-5-7-11-20/h5-17H,3-4,18-19H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.547 g/mol  logS: -7.6857  SlogP: 5.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379383  Sterimol/B1: 2.40512  Sterimol/B2: 6.16421  Sterimol/B3: 6.22531
  Sterimol/B4: 7.99042  Sterimol/L: 19.0098 
 
 Surface and Volume Properties
  Accessible surface: 771.662  Positive charged surface: 477.322  Negative charged surface: 283.426  Volume: 442
  Hydrophobic surface: 651.563  Hydrophilic surface: 120.099
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02564655
OTAVA-ZINC01809202