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CHEMDIV-ZINC04935611

 MMsINC code: MMs00970696
Type: Neutral
Formula: C21H25FN4O2
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C)C(CCC(=O)NCCCOC)=C2C)c1
InChI:   InChI=1/C21H25FN4O2/c1-14-18(8-9-21(27)23-10-5-11-28-3)15(2)26-20(24-14)13-19(25-26)16-6-4-7-17(22)12-16/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.455 g/mol  logS: -4.19733  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312248  Sterimol/B1: 2.42607  Sterimol/B2: 3.30253  Sterimol/B3: 4.17469
  Sterimol/B4: 8.33483  Sterimol/L: 23.3557 
 
 Surface and Volume Properties
  Accessible surface: 708.001  Positive charged surface: 456.81  Negative charged surface: 251.191  Volume: 373.375
  Hydrophobic surface: 614.87  Hydrophilic surface: 93.131
 
 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.