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CHEMBRIDGE-ZINC04989247

 MMsINC code: MMs00821380
Type: Neutral
Formula: C19H25NO
SMILES:   O(C)c1ccc(cc1)CCC(NCCc1ccccc1)C
InChI:   InChI=1/C19H25NO/c1-16(20-15-14-17-6-4-3-5-7-17)8-9-18-10-12-19(21-2)13-11-18/h3-7,10-13,16,20H,8-9,14-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.59558  SlogP: 3.84854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577269  Sterimol/B1: 2.22494  Sterimol/B2: 3.2051  Sterimol/B3: 4.24533
  Sterimol/B4: 7.36556  Sterimol/L: 19.6797 
 
 Surface and Volume Properties
  Accessible surface: 601.241  Positive charged surface: 408.628  Negative charged surface: 192.614  Volume: 314.875
  Hydrophobic surface: 557.07  Hydrophilic surface: 44.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00821381
CHEMBRIDGE-ZINC04989247