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NCID-ZINC06040287

 MMsINC code: MMs02518551
Type: Neutral
Formula: C20H32N2O2
SMILES:   OCC1CCCN(C1)Cc1ccc(cc1)CN1CC(CCC1)CO
InChI:   InChI=1/C20H32N2O2/c23-15-19-3-1-9-21(13-19)11-17-5-7-18(8-6-17)12-22-10-2-4-20(14-22)16-24/h5-8,19-20,23-24H,1-4,9-16H2/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.488 g/mol  logS: -1.98012  SlogP: 2.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515482  Sterimol/B1: 2.4213  Sterimol/B2: 3.39092  Sterimol/B3: 4.02111
  Sterimol/B4: 4.82076  Sterimol/L: 21.1078 
 
 Surface and Volume Properties
  Accessible surface: 636.889  Positive charged surface: 522.911  Negative charged surface: 113.979  Volume: 350.75
  Hydrophobic surface: 525.622  Hydrophilic surface: 111.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02518552
NCID-ZINC06040287