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COMGENEX-ZINC06689870

 MMsINC code: MMs01185055
Type: Neutral
Formula: C19H26FN3O2
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)CC(C)C)CCOC
InChI:   InChI=1/C19H26FN3O2/c1-15(2)12-19(24)23(10-11-25-3)14-18-21-8-9-22(18)13-16-4-6-17(20)7-5-16/h4-9,15H,10-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.434 g/mol  logS: -3.20016  SlogP: 3.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998619  Sterimol/B1: 2.13319  Sterimol/B2: 5.24655  Sterimol/B3: 5.72306
  Sterimol/B4: 6.50481  Sterimol/L: 16.731 
 
 Surface and Volume Properties
  Accessible surface: 616.471  Positive charged surface: 441.451  Negative charged surface: 175.02  Volume: 348
  Hydrophobic surface: 525.494  Hydrophilic surface: 90.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.