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CHEMDIV-ZINC04484197

 MMsINC code: MMs00936457
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(C)c1ccc(cc1NC(=O)c1nnn(c1C)-c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C21H24N4O2/c1-13(2)16-7-9-17(10-8-16)25-15(4)20(23-24-25)21(26)22-18-12-14(3)6-11-19(18)27-5/h6-13H,1-5H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -5.52401  SlogP: 4.26844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241617  Sterimol/B1: 1.969  Sterimol/B2: 2.86291  Sterimol/B3: 3.84158
  Sterimol/B4: 8.88202  Sterimol/L: 19.7751 
 
 Surface and Volume Properties
  Accessible surface: 663.211  Positive charged surface: 419.987  Negative charged surface: 243.225  Volume: 364.625
  Hydrophobic surface: 535.687  Hydrophilic surface: 127.524
 
 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.