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COMGENEX-ZINC06689182

 MMsINC code: MMs01184278
Type: Neutral
Formula: C18H24FN3O2
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C(C)C)CCOC
InChI:   InChI=1/C18H24FN3O2/c1-14(2)18(23)22(10-11-24-3)13-17-20-8-9-21(17)12-15-4-6-16(19)7-5-15/h4-9,14H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5982 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: 0.196988  Sterimol/B1: 2.26733  Sterimol/B2: 5.83845  Sterimol/B3: 6.08388
  Sterimol/B4: 6.69825  Sterimol/L: 14.3257 
 
 Surface and Volume Properties
  Accessible surface: 580.85  Positive charged surface: 402.808  Negative charged surface: 178.042  Volume: 330.875
  Hydrophobic surface: 488.55  Hydrophilic surface: 92.3
 
 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.