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IFLAB-ZINC04272574

 MMsINC code: MMs02033149
Type: Neutral
Formula: C22H25FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)NC2CC(=O)N(C2)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H25FN4O2/c1-16-2-6-20(7-3-16)27-15-18(14-21(27)28)24-22(29)26-12-10-25(11-13-26)19-8-4-17(23)5-9-19/h2-9,18H,10-15H2,1H3,(H,24,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.466 g/mol  logS: -4.05903  SlogP: 2.77122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604906  Sterimol/B1: 2.70362  Sterimol/B2: 3.29713  Sterimol/B3: 5.09427
  Sterimol/B4: 8.17215  Sterimol/L: 19.2652 
 
 Surface and Volume Properties
  Accessible surface: 672.332  Positive charged surface: 428.547  Negative charged surface: 243.785  Volume: 376.375
  Hydrophobic surface: 593.328  Hydrophilic surface: 79.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.