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COMGENEX-ZINC06723887

 MMsINC code: MMs01194629
Type: Neutral
Formula: C19H21F2N3O
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)C1CC1)CC1CC1
InChI:   InChI=1/C19H21F2N3O/c20-16-6-3-14(9-17(16)21)11-23-8-7-22-18(23)12-24(10-13-1-2-13)19(25)15-4-5-15/h3,6-9,13,15H,1-2,4-5,10-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.393 g/mol  logS: -3.0505  SlogP: 3.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241531  Sterimol/B1: 4.81335  Sterimol/B2: 5.13118  Sterimol/B3: 5.31038
  Sterimol/B4: 5.88576  Sterimol/L: 14.3911 
 
 Surface and Volume Properties
  Accessible surface: 579.546  Positive charged surface: 356.861  Negative charged surface: 222.686  Volume: 328.875
  Hydrophobic surface: 449.1  Hydrophilic surface: 130.446
 
 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.