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NCID-ZINC04777672

 MMsINC code: MMs02404886
Type: Neutral
Formula: C21H27NO
SMILES:   OCCC1N(CCCC1)C(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c23-16-14-20-13-7-8-15-22(20)21(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-6,9-12,20-21,23H,7-8,13-17H2/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=289.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -3.83908  SlogP: 4.30277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400695  Sterimol/B1: 5.19408  Sterimol/B2: 5.31973  Sterimol/B3: 5.52388
  Sterimol/B4: 5.67157  Sterimol/L: 13.8906 
 
 Surface and Volume Properties
  Accessible surface: 550.041  Positive charged surface: 359.319  Negative charged surface: 190.723  Volume: 327
  Hydrophobic surface: 496.274  Hydrophilic surface: 53.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02404887
NCID-ZINC04777672