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PUBCHEM-ZINC06071113

 MMsINC code: MMs03523951
Type: Neutral
Formula: C17H23NO2
SMILES:   O(C(=O)C1C2N(C(CC1c1ccc(cc1)C)CC2)C)C
InChI:   InChI=1/C17H23NO2/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3/h4-7,13-16H,8-10H2,1-3H3/t13-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -2.73392  SlogP: 2.73432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124225  Sterimol/B1: 3.39052  Sterimol/B2: 3.523  Sterimol/B3: 3.74817
  Sterimol/B4: 6.27018  Sterimol/L: 13.6716 
 
 Surface and Volume Properties
  Accessible surface: 497.006  Positive charged surface: 377.566  Negative charged surface: 119.44  Volume: 281.875
  Hydrophobic surface: 476.012  Hydrophilic surface: 20.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03523952
PUBCHEM-ZINC06071113