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IBS-ZINC02299514

 MMsINC code: MMs01827150
Type: Neutral
Formula: C21H25NO
SMILES:   OC1C2CCCC1C(N(C)C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO/c1-22-19(15-9-4-2-5-10-15)17-13-8-14-18(21(17)23)20(22)16-11-6-3-7-12-16/h2-7,9-12,17-21,23H,8,13-14H2,1H3/t17-,18+,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.19079  SlogP: 4.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259397  Sterimol/B1: 2.39076  Sterimol/B2: 4.18876  Sterimol/B3: 5.62619
  Sterimol/B4: 6.38269  Sterimol/L: 13.1566 
 
 Surface and Volume Properties
  Accessible surface: 512.71  Positive charged surface: 344.031  Negative charged surface: 168.679  Volume: 314
  Hydrophobic surface: 472.513  Hydrophilic surface: 40.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01827151
IBS-ZINC02299514