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COMGENEX-ZINC04720507

 MMsINC code: MMs01155611
Type: Neutral
Formula: C25H26FN3O2
SMILES:   Fc1ccc(cc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C25H26FN3O2/c1-2-3-4-17-5-9-19(10-6-17)25(31)29-14-13-22-21(16-29)24(30)28-23(27-22)15-18-7-11-20(26)12-8-18/h5-12H,2-4,13-16H2,1H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.5 g/mol  logS: -6.98416  SlogP: 4.03924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073048  Sterimol/B1: 1.969  Sterimol/B2: 4.22152  Sterimol/B3: 4.53067
  Sterimol/B4: 8.99362  Sterimol/L: 19.4278 
 
 Surface and Volume Properties
  Accessible surface: 721.887  Positive charged surface: 469.666  Negative charged surface: 252.221  Volume: 406.875
  Hydrophobic surface: 594.176  Hydrophilic surface: 127.711
 
 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.