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PUBCHEM-ZINC03608410

 MMsINC code: MMs03020931
Type: Neutral
Formula: C21H35NO
SMILES:   O(CCN(C)C)C1(CCCCC1C(C)C)c1ccccc1CC
InChI:   InChI=1/C21H35NO/c1-6-18-11-7-8-13-20(18)21(23-16-15-22(4)5)14-10-9-12-19(21)17(2)3/h7-8,11,13,17,19H,6,9-10,12,14-16H2,1-5H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.517 g/mol  logS: -5.09146  SlogP: 5.18017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427197  Sterimol/B1: 2.46748  Sterimol/B2: 5.19044  Sterimol/B3: 6.67786
  Sterimol/B4: 7.58951  Sterimol/L: 12.8738 
 
 Surface and Volume Properties
  Accessible surface: 554.855  Positive charged surface: 439.938  Negative charged surface: 114.917  Volume: 351.5
  Hydrophobic surface: 505.424  Hydrophilic surface: 49.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020932
PUBCHEM-ZINC03608410