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PUBCHEM-ZINC06713013

 MMsINC code: MMs03847178
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CC)c1ccccc1CN1CCC(Nc2ccc(cc2)C)CC1
InChI:   InChI=1/C21H28N2O/c1-3-24-21-7-5-4-6-18(21)16-23-14-12-20(13-15-23)22-19-10-8-17(2)9-11-19/h4-11,20,22H,3,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.25102  SlogP: 4.73662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841957  Sterimol/B1: 2.54978  Sterimol/B2: 2.7257  Sterimol/B3: 5.0681
  Sterimol/B4: 8.39001  Sterimol/L: 16.8454 
 
 Surface and Volume Properties
  Accessible surface: 615.898  Positive charged surface: 424.225  Negative charged surface: 191.673  Volume: 348.125
  Hydrophobic surface: 572.835  Hydrophilic surface: 43.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03847179
PUBCHEM-ZINC06713013