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CHEMBRIDGE-ZINC04040584

 MMsINC code: MMs00760460
Type: Neutral
Formula: C22H25NO
SMILES:   o1cccc1C(Cc1ccccc1)CCNC(C)c1ccccc1
InChI:   InChI=1/C22H25NO/c1-18(20-11-6-3-7-12-20)23-15-14-21(22-13-8-16-24-22)17-19-9-4-2-5-10-19/h2-13,16,18,21,23H,14-15,17H2,1H3/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.448 g/mol  logS: -4.93923  SlogP: 5.44227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781682  Sterimol/B1: 2.23049  Sterimol/B2: 2.73108  Sterimol/B3: 5.65941
  Sterimol/B4: 7.04134  Sterimol/L: 18.3928 
 
 Surface and Volume Properties
  Accessible surface: 624.411  Positive charged surface: 375.682  Negative charged surface: 248.729  Volume: 347.25
  Hydrophobic surface: 589.935  Hydrophilic surface: 34.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00760461
CHEMBRIDGE-ZINC04040584