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PUBCHEM-ZINC00134429

 MMsINC code: MMs02634886
Type: Ionized
Formula: C19H25N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CC)CC
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/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.74085  SlogP: 2.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121009  Sterimol/B1: 2.86342  Sterimol/B2: 4.26412  Sterimol/B3: 5.18166
  Sterimol/B4: 7.60662  Sterimol/L: 13.7179 
 
 Surface and Volume Properties
  Accessible surface: 568.12  Positive charged surface: 371.681  Negative charged surface: 185.609  Volume: 320
  Hydrophobic surface: 497.194  Hydrophilic surface: 70.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02634885
PUBCHEM-ZINC00134429