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PUBCHEM-ZINC02007162

 MMsINC code: MMs02846956
Type: Neutral
Formula: C21H27NO
SMILES:   O(CCN(C)C)C1(CCCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-22(2)16-17-23-21(19-12-4-3-5-13-19)15-9-8-11-18-10-6-7-14-20(18)21/h3-7,10,12-14H,8-9,11,15-17H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.58295  SlogP: 4.54627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344444  Sterimol/B1: 4.22712  Sterimol/B2: 5.16963  Sterimol/B3: 5.47502
  Sterimol/B4: 6.67412  Sterimol/L: 12.192 
 
 Surface and Volume Properties
  Accessible surface: 546.261  Positive charged surface: 397.034  Negative charged surface: 149.227  Volume: 332.25
  Hydrophobic surface: 545.648  Hydrophilic surface: 0.61299999999994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02846957
PUBCHEM-ZINC02007162