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CHEMDIV-ZINC06901280

 MMsINC code: MMs01059196
Type: Neutral
Formula: C23H25FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(ccc(c2)C)c(CNC2CCCC2)c1C(O)=O
InChI:   InChI=1/C23H25FN2O2/c1-15-9-10-19-20(13-25-18-7-2-3-8-18)22(23(27)28)26(21(19)11-15)14-16-5-4-6-17(24)12-16/h4-6,9-12,18,25H,2-3,7-8,13-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.463 g/mol  logS: -4.92433  SlogP: 5.40032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679866  Sterimol/B1: 2.36573  Sterimol/B2: 3.22731  Sterimol/B3: 4.0522
  Sterimol/B4: 10.0757  Sterimol/L: 16.7413 
 
 Surface and Volume Properties
  Accessible surface: 643.608  Positive charged surface: 405.517  Negative charged surface: 234.166  Volume: 371.625
  Hydrophobic surface: 549.403  Hydrophilic surface: 94.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.