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COMGENEX-ZINC06723311

 MMsINC code: MMs01193995
Type: Neutral
Formula: C19H24FN3O2
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CCC1)CCOC
InChI:   InChI=1/C19H24FN3O2/c1-25-11-10-23(19(24)16-5-3-6-16)14-18-21-8-9-22(18)13-15-4-2-7-17(20)12-15/h2,4,7-9,12,16H,3,5-6,10-11,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.418 g/mol  logS: -2.78467  SlogP: 3.3784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193181  Sterimol/B1: 2.1317  Sterimol/B2: 4.49488  Sterimol/B3: 5.69042
  Sterimol/B4: 6.47365  Sterimol/L: 14.8097 
 
 Surface and Volume Properties
  Accessible surface: 543.061  Positive charged surface: 285.514  Negative charged surface: 109.936  Volume: 340.875
  Hydrophobic surface: 493.335  Hydrophilic surface: 49.726
 
 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.