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COMGENEX-ZINC06689674

 MMsINC code: MMs01184826
Type: Neutral
Formula: C17H21ClFN3O2
SMILES:   Clc1cccc(F)c1Cn1ccnc1CN(C(=O)CC)CCOC
InChI:   InChI=1/C17H21ClFN3O2/c1-3-17(23)22(9-10-24-2)12-16-20-7-8-21(16)11-13-14(18)5-4-6-15(13)19/h4-8H,3,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.825 g/mol  logS: -2.90401  SlogP: 3.6417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269047  Sterimol/B1: 2.14521  Sterimol/B2: 2.59557  Sterimol/B3: 6.20553
  Sterimol/B4: 8.96169  Sterimol/L: 13.2191 
 
 Surface and Volume Properties
  Accessible surface: 573.083  Positive charged surface: 403.587  Negative charged surface: 169.496  Volume: 329.875
  Hydrophobic surface: 498.597  Hydrophilic surface: 74.486
 
 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.