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PUBCHEM-ZINC06266351

 MMsINC code: MMs03647675
Type: Neutral
Formula: C17H22N2O
SMILES:   OCn1c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2
InChI:   InChI=1/C17H22N2O/c1-11-6-14-13-4-3-5-15-17(13)12(9-19(15)10-20)7-16(14)18(2)8-11/h3-5,9,11,14,16,20H,6-8,10H2,1-2H3/t11-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -1.81725  SlogP: 2.83737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689961  Sterimol/B1: 2.05594  Sterimol/B2: 4.53008  Sterimol/B3: 4.58038
  Sterimol/B4: 5.67007  Sterimol/L: 13.8161 
 
 Surface and Volume Properties
  Accessible surface: 486.597  Positive charged surface: 367.155  Negative charged surface: 115.361  Volume: 275.875
  Hydrophobic surface: 390.85  Hydrophilic surface: 95.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03647676
PUBCHEM-ZINC06266351