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PUBCHEM-ZINC03727176

 MMsINC code: MMs03059068
Type: Neutral
Formula: C23H23FN2O
SMILES:   Fc1ccc(cc1)C(N1CCNCC1)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C23H23FN2O/c24-20-11-9-18(10-12-20)23(26-15-13-25-14-16-26)19-5-4-8-22(17-19)27-21-6-2-1-3-7-21/h1-12,17,23,25H,13-16H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.448 g/mol  logS: -5.0177  SlogP: 4.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133646  Sterimol/B1: 2.75447  Sterimol/B2: 4.98912  Sterimol/B3: 6.0898
  Sterimol/B4: 6.83068  Sterimol/L: 15.3328 
 
 Surface and Volume Properties
  Accessible surface: 621.998  Positive charged surface: 397.791  Negative charged surface: 224.207  Volume: 359.375
  Hydrophobic surface: 590.19  Hydrophilic surface: 31.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03059069
PUBCHEM-ZINC03727176