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COMGENEX-ZINC06723428

 MMsINC code: MMs01194124
Type: Neutral
Formula: C18H24FN3O2
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C(C)C)CCOC
InChI:   InChI=1/C18H24FN3O2/c1-14(2)18(23)22(9-10-24-3)13-17-20-7-8-21(17)12-15-5-4-6-16(19)11-15/h4-8,11,14H,9-10,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.407 g/mol  logS: -2.37149  SlogP: 3.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197903  Sterimol/B1: 2.26918  Sterimol/B2: 5.85353  Sterimol/B3: 6.08453
  Sterimol/B4: 6.68201  Sterimol/L: 14.3232 
 
 Surface and Volume Properties
  Accessible surface: 579.173  Positive charged surface: 404.953  Negative charged surface: 174.22  Volume: 330.875
  Hydrophobic surface: 486.58  Hydrophilic surface: 92.593
 
 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.