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PUBCHEM-ZINC01999090

 MMsINC code: MMs02841567
Type: Neutral
Formula: C22H25NO2
SMILES:   O(C(=O)C1c2c(-c3c1cccc3)cccc2)C1CC(N(C)C(C1)C)C
InChI:   InChI=1/C22H25NO2/c1-14-12-16(13-15(2)23(14)3)25-22(24)21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,14-16,21H,12-13H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -5.35611  SlogP: 4.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114487  Sterimol/B1: 3.42646  Sterimol/B2: 3.72989  Sterimol/B3: 5.04738
  Sterimol/B4: 7.78647  Sterimol/L: 15.3791 
 
 Surface and Volume Properties
  Accessible surface: 593.628  Positive charged surface: 386.823  Negative charged surface: 196.582  Volume: 345.25
  Hydrophobic surface: 533.582  Hydrophilic surface: 60.046
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02841568
PUBCHEM-ZINC01999090