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PUBCHEM-ZINC00134429

 MMsINC code: MMs02634885
Type: Neutral
Formula: C19H24N2O
SMILES:   OC(CN(CC)CC)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H24N2O/c1-3-20(4-2)13-15(22)14-21-18-11-7-5-9-16(18)17-10-6-8-12-19(17)21/h5-12,15,22H,3-4,13-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -3.76524  SlogP: 3.7636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903669  Sterimol/B1: 3.11995  Sterimol/B2: 4.11968  Sterimol/B3: 4.58799
  Sterimol/B4: 7.71324  Sterimol/L: 14.0684 
 
 Surface and Volume Properties
  Accessible surface: 570.247  Positive charged surface: 356.682  Negative charged surface: 201.423  Volume: 317.625
  Hydrophobic surface: 501.699  Hydrophilic surface: 68.548
 
 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


MMs02634886
PUBCHEM-ZINC00134429