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CHEMDIV-ZINC02916935

 MMsINC code: MMs00890586
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)N(Cc1ccccc1)CC)C=CC=C2
InChI:   InChI=1/C21H20N4O2/c1-3-24(14-15-9-5-4-6-10-15)21(27)17-13-16-19(23(17)2)22-18-11-7-8-12-25(18)20(16)26/h4-13H,3,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -3.94935  SlogP: 3.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716345  Sterimol/B1: 2.25238  Sterimol/B2: 2.76551  Sterimol/B3: 5.04797
  Sterimol/B4: 7.71542  Sterimol/L: 17.1309 
 
 Surface and Volume Properties
  Accessible surface: 607.817  Positive charged surface: 363.565  Negative charged surface: 244.252  Volume: 344.875
  Hydrophobic surface: 504.104  Hydrophilic surface: 103.713
 
 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.