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COMGENEX-ZINC06690417

 MMsINC code: MMs01185778
Type: Neutral
Formula: C18H23F2N3O2
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)C(C)C)CCOC
InChI:   InChI=1/C18H23F2N3O2/c1-13(2)18(24)23(8-9-25-3)12-17-21-6-7-22(17)11-14-4-5-15(19)16(20)10-14/h4-7,10,13H,8-9,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.397 g/mol  logS: -2.66647  SlogP: 3.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210099  Sterimol/B1: 3.22154  Sterimol/B2: 5.11223  Sterimol/B3: 5.52253
  Sterimol/B4: 6.64028  Sterimol/L: 14.355 
 
 Surface and Volume Properties
  Accessible surface: 570.726  Positive charged surface: 396.296  Negative charged surface: 174.431  Volume: 332.125
  Hydrophobic surface: 489.779  Hydrophilic surface: 80.947
 
 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.