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COMGENEX-ZINC04382433

 MMsINC code: MMs01135859
Type: Neutral
Formula: C21H19FN4O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H19FN4O2/c22-15-6-4-5-14(11-15)12-19-24-18-9-10-26(13-17(18)20(27)25-19)21(28)23-16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,23,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.407 g/mol  logS: -4.86176  SlogP: 3.08837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612754  Sterimol/B1: 3.23912  Sterimol/B2: 3.83878  Sterimol/B3: 5.10176
  Sterimol/B4: 6.16124  Sterimol/L: 18.2317 
 
 Surface and Volume Properties
  Accessible surface: 630.47  Positive charged surface: 388.332  Negative charged surface: 242.138  Volume: 345.375
  Hydrophobic surface: 520.005  Hydrophilic surface: 110.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.