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CHEMDIV-ZINC06733155

 MMsINC code: MMs01004678
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)Nc2nc3cc(NC(=O)CC)ccc3nc12
InChI:   InChI=1/C21H19N5O3/c1-2-17(27)22-14-8-9-15-16(12-14)24-19-18(23-15)20(28)26(21(29)25-19)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,22,27)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -3.83588  SlogP: 3.20867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995962  Sterimol/B1: 2.56643  Sterimol/B2: 2.74456  Sterimol/B3: 3.19343
  Sterimol/B4: 6.69349  Sterimol/L: 22.4381 
 
 Surface and Volume Properties
  Accessible surface: 663.317  Positive charged surface: 409.719  Negative charged surface: 253.599  Volume: 357.375
  Hydrophobic surface: 441.502  Hydrophilic surface: 221.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.