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COMGENEX-ZINC06723681

 MMsINC code: MMs01194420
Type: Neutral
Formula: C20H24FN3O
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)C1CCCC1)CC=C
InChI:   InChI=1/C20H24FN3O/c1-2-12-24(20(25)16-7-3-4-8-16)15-19-22-11-13-23(19)14-17-9-5-6-10-18(17)21/h2,5-6,9-11,13,16H,1,3-4,7-8,12,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.43 g/mol  logS: -3.65348  SlogP: 4.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120744  Sterimol/B1: 2.097  Sterimol/B2: 4.59957  Sterimol/B3: 5.7681
  Sterimol/B4: 6.60008  Sterimol/L: 16.3989 
 
 Surface and Volume Properties
  Accessible surface: 576.828  Positive charged surface: 386.967  Negative charged surface: 189.861  Volume: 339.75
  Hydrophobic surface: 492.102  Hydrophilic surface: 84.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.