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PUBCHEM-ZINC02008111

 MMsINC code: MMs02847464
Type: Neutral
Formula: C22H29NO
SMILES:   OC(CN(CCc1ccccc1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H29NO/c24-22(20-12-6-2-7-13-20)18-23(21-14-8-3-9-15-21)17-16-19-10-4-1-5-11-19/h1-2,4-7,10-13,21-22,24H,3,8-9,14-18H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -4.3543  SlogP: 4.69287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107574  Sterimol/B1: 2.95092  Sterimol/B2: 2.96765  Sterimol/B3: 4.50662
  Sterimol/B4: 9.37874  Sterimol/L: 16.2985 
 
 Surface and Volume Properties
  Accessible surface: 608.652  Positive charged surface: 390.527  Negative charged surface: 218.125  Volume: 351.25
  Hydrophobic surface: 584.882  Hydrophilic surface: 23.77
 
 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


MMs02847465
PUBCHEM-ZINC02008111