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CHEMBRIDGE-ZINC02196261

MMsINC code: MMs00704084

Type: Neutral
Formula: C18H26FN3O
SMILES:   Fc1ccc(cc1)CN1CCC(N2CCCCC2)(CC1)C(=O)N
InChI:   InChI=1/C18H26FN3O/c19-16-6-4-15(5-7-16)14-21-12-8-18(9-13-21,17(20)23)22-10-2-1-3-11-22/h4-7H,1-3,8-14H2,(H2,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.424 g/mol  logS: -3.03429  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14522  Sterimol/B1: 2.65217  Sterimol/B2: 3.64402  Sterimol/B3: 5.21929
  Sterimol/B4: 5.56725  Sterimol/L: 14.9368 
 
 Surface and Volume Properties
  Accessible surface: 547.245  Positive charged surface: 388.848  Negative charged surface: 158.397  Volume: 313.25
  Hydrophobic surface: 468.056  Hydrophilic surface: 79.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00704085
CHEMBRIDGE-ZINC02196261