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CHEMBRIDGE-ZINC04707000

 MMsINC code: MMs00779316
Type: Neutral
Formula: C25H32FN3O2
SMILES:   Fc1ccccc1CN1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C25H32FN3O2/c1-2-31-24-10-6-5-9-23(24)28-15-17-29(18-16-28)25(30)20-11-13-27(14-12-20)19-21-7-3-4-8-22(21)26/h3-10,20H,2,11-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.548 g/mol  logS: -4.17493  SlogP: 4.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653268  Sterimol/B1: 2.17811  Sterimol/B2: 3.70223  Sterimol/B3: 4.58485
  Sterimol/B4: 8.46841  Sterimol/L: 19.4237 
 
 Surface and Volume Properties
  Accessible surface: 744.361  Positive charged surface: 529.304  Negative charged surface: 215.057  Volume: 424.375
  Hydrophobic surface: 676.623  Hydrophilic surface: 67.738
 
 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


MMs00779317
CHEMBRIDGE-ZINC04707000