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COMGENEX-ZINC06723771

 MMsINC code: MMs01194517
Type: Neutral
Formula: C20H26FN3O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C1CCC1)CC(C)C
InChI:   InChI=1/C20H26FN3O/c1-15(2)12-24(20(25)17-4-3-5-17)14-19-22-10-11-23(19)13-16-6-8-18(21)9-7-16/h6-11,15,17H,3-5,12-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.446 g/mol  logS: -3.37278  SlogP: 4.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211131  Sterimol/B1: 2.54346  Sterimol/B2: 4.73981  Sterimol/B3: 5.5252
  Sterimol/B4: 7.93105  Sterimol/L: 14.8856 
 
 Surface and Volume Properties
  Accessible surface: 602.15  Positive charged surface: 292.984  Negative charged surface: 165.891  Volume: 347
  Hydrophobic surface: 526.088  Hydrophilic surface: 76.062
 
 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.