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PUBCHEM-ZINC03628884

 MMsINC code: MMs03026805
Type: Neutral
Formula: C21H27NO2
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCc1cc(O)ccc1)CCC
InChI:   InChI=1/C21H27NO2/c1-2-10-21(18-6-4-8-20(24)15-18)11-13-22(16-21)12-9-17-5-3-7-19(23)14-17/h3-8,14-15,23-24H,2,9-13,16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -3.88065  SlogP: 4.08407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922658  Sterimol/B1: 2.20472  Sterimol/B2: 2.82747  Sterimol/B3: 4.86593
  Sterimol/B4: 8.13016  Sterimol/L: 16.5243 
 
 Surface and Volume Properties
  Accessible surface: 614.018  Positive charged surface: 417.474  Negative charged surface: 196.544  Volume: 340.625
  Hydrophobic surface: 484.793  Hydrophilic surface: 129.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03026806
PUBCHEM-ZINC03628884