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PUBCHEM-ZINC05141757

 MMsINC code: MMs03213413
Type: Neutral
Formula: C20H24N2O
SMILES:   Oc1cc2CC(CCN(C)C)=C(c2cc1)C(C)c1ncccc1
InChI:   InChI=1/C20H24N2O/c1-14(19-6-4-5-10-21-19)20-15(9-11-22(2)3)12-16-13-17(23)7-8-18(16)20/h4-8,10,13-14,23H,9,11-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -2.72454  SlogP: 3.85227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146982  Sterimol/B1: 1.969  Sterimol/B2: 5.14211  Sterimol/B3: 6.00381
  Sterimol/B4: 6.72468  Sterimol/L: 14.2286 
 
 Surface and Volume Properties
  Accessible surface: 571.087  Positive charged surface: 433.135  Negative charged surface: 137.952  Volume: 323.125
  Hydrophobic surface: 491.22  Hydrophilic surface: 79.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03213414
PUBCHEM-ZINC05141757