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CHEMDIV-ZINC00631208

 MMsINC code: MMs00856042
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)N(Cc1ccccc1)C)C(=CC=C2)C
InChI:   InChI=1/C21H20N4O2/c1-14-8-7-11-25-18(14)22-19-16(20(25)26)12-17(24(19)3)21(27)23(2)13-15-9-5-4-6-10-15/h4-12H,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -3.63909  SlogP: 3.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752551  Sterimol/B1: 2.55602  Sterimol/B2: 3.98983  Sterimol/B3: 4.25928
  Sterimol/B4: 6.75208  Sterimol/L: 16.9401 
 
 Surface and Volume Properties
  Accessible surface: 614.277  Positive charged surface: 380.403  Negative charged surface: 233.874  Volume: 346.875
  Hydrophobic surface: 529.841  Hydrophilic surface: 84.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.