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COMGENEX-ZINC06723778

 MMsINC code: MMs01194522
Type: Neutral
Formula: C19H22FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CC1)CC1CC1
InChI:   InChI=1/C19H22FN3O/c20-17-3-1-2-15(10-17)12-22-9-8-21-18(22)13-23(11-14-4-5-14)19(24)16-6-7-16/h1-3,8-10,14,16H,4-7,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.403 g/mol  logS: -2.75552  SlogP: 3.7519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242131  Sterimol/B1: 4.36629  Sterimol/B2: 4.77147  Sterimol/B3: 5.36381
  Sterimol/B4: 6.62847  Sterimol/L: 14.3415 
 
 Surface and Volume Properties
  Accessible surface: 574.242  Positive charged surface: 366.658  Negative charged surface: 207.584  Volume: 326.25
  Hydrophobic surface: 443.876  Hydrophilic surface: 130.366
 
 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.