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LOPAC-ZINC04475354

 MMsINC code: MMs02126443
Type: Neutral
Formula: C21H27NO2
SMILES:   O(CC(O)CNC1CCc2c(C1)cccc2)c1ccccc1CC
InChI:   InChI=1/C21H27NO2/c1-2-16-7-5-6-10-21(16)24-15-20(23)14-22-19-12-11-17-8-3-4-9-18(17)13-19/h3-10,19-20,22-23H,2,11-15H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.89036  SlogP: 3.13571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384879  Sterimol/B1: 2.43508  Sterimol/B2: 3.53553  Sterimol/B3: 3.57368
  Sterimol/B4: 7.28861  Sterimol/L: 19.2433 
 
 Surface and Volume Properties
  Accessible surface: 638.496  Positive charged surface: 425.865  Negative charged surface: 212.631  Volume: 344.125
  Hydrophobic surface: 561.149  Hydrophilic surface: 77.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02126444
LOPAC-ZINC04475354