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CHEMBRIDGE-ZINC04815482

 MMsINC code: MMs00790621
Type: Neutral
Formula: C21H25NO2
SMILES:   OC(CC1N(C)C(CCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO2/c1-22-18(15-20(23)16-9-4-2-5-10-16)13-8-14-19(22)21(24)17-11-6-3-7-12-17/h2-7,9-12,18-20,23H,8,13-15H2,1H3/t18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.10896  SlogP: 3.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733935  Sterimol/B1: 2.06413  Sterimol/B2: 3.22775  Sterimol/B3: 4.31223
  Sterimol/B4: 6.63409  Sterimol/L: 18.4868 
 
 Surface and Volume Properties
  Accessible surface: 571.756  Positive charged surface: 359.292  Negative charged surface: 212.464  Volume: 331.875
  Hydrophobic surface: 536.596  Hydrophilic surface: 35.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00790622
CHEMBRIDGE-ZINC04815482