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COMGENEX-ZINC06690803

 MMsINC code: MMs01186340
Type: Neutral
Formula: C19H24FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)CC(C)C)C1CC1
InChI:   InChI=1/C19H24FN3O/c1-14(2)10-19(24)23(17-6-7-17)13-18-21-8-9-22(18)12-15-4-3-5-16(20)11-15/h3-5,8-9,11,14,17H,6-7,10,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.419 g/mol  logS: -3.6099  SlogP: 4.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171145  Sterimol/B1: 3.48567  Sterimol/B2: 3.85857  Sterimol/B3: 5.65673
  Sterimol/B4: 7.06474  Sterimol/L: 15.3203 
 
 Surface and Volume Properties
  Accessible surface: 590.765  Positive charged surface: 377.874  Negative charged surface: 212.891  Volume: 333.75
  Hydrophobic surface: 462.27  Hydrophilic surface: 128.495
 
 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.