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COMGENEX-ZINC04720058

 MMsINC code: MMs01155301
Type: Neutral
Formula: C23H22FN3O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1ccc(cc1)CC
InChI:   InChI=1/C23H22FN3O2/c1-2-15-6-8-17(9-7-15)23(29)27-11-10-20-19(14-27)22(28)26-21(25-20)13-16-4-3-5-18(24)12-16/h3-9,12H,2,10-11,13-14H2,1H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.446 g/mol  logS: -5.95372  SlogP: 3.25904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089571  Sterimol/B1: 2.2244  Sterimol/B2: 3.83545  Sterimol/B3: 4.81761
  Sterimol/B4: 7.57277  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 661.681  Positive charged surface: 413.553  Negative charged surface: 248.129  Volume: 366.125
  Hydrophobic surface: 533.386  Hydrophilic surface: 128.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.