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COMGENEX-ZINC04875772

 MMsINC code: MMs01165254
Type: Neutral
Formula: C18H21FN4O3
SMILES:   Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CCOC)cc1
InChI:   InChI=1/C18H21FN4O3/c1-13-11-21-16(12-20-13)18(25)23(9-10-26-2)8-7-17(24)22-15-5-3-14(19)4-6-15/h3-6,11-12H,7-10H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.389 g/mol  logS: -1.69102  SlogP: 2.04152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560005  Sterimol/B1: 2.31972  Sterimol/B2: 3.38799  Sterimol/B3: 3.98208
  Sterimol/B4: 8.35431  Sterimol/L: 19.6171 
 
 Surface and Volume Properties
  Accessible surface: 642.466  Positive charged surface: 457.995  Negative charged surface: 184.472  Volume: 335.875
  Hydrophobic surface: 549.445  Hydrophilic surface: 93.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.