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PUBCHEM-ZINC05141613

 MMsINC code: MMs03213254
Type: Neutral
Formula: C17H22N2
SMILES:   n1(c2c3c(C4CC(CN(C4Cc3c1)C)C)ccc2)C
InChI:   InChI=1/C17H22N2/c1-11-7-14-13-5-4-6-15-17(13)12(10-19(15)3)8-16(14)18(2)9-11/h4-6,10-11,14,16H,7-9H2,1-3H3/t11-,14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -2.31429  SlogP: 3.51737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154537  Sterimol/B1: 2.32813  Sterimol/B2: 3.46019  Sterimol/B3: 5.46269
  Sterimol/B4: 5.83578  Sterimol/L: 12.8771 
 
 Surface and Volume Properties
  Accessible surface: 479.887  Positive charged surface: 370.967  Negative charged surface: 105.534  Volume: 269.875
  Hydrophobic surface: 437.708  Hydrophilic surface: 42.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03213255
PUBCHEM-ZINC05141613