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PUBCHEM-ZINC03726574

 MMsINC code: MMs03058631
Type: Ionized
Formula: C19H25N2O+
SMILES:   O(C)c1ccccc1C([NH+]1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H24N2O/c1-15-7-9-16(10-8-15)19(21-13-11-20-12-14-21)17-5-3-4-6-18(17)22-2/h3-10,19-20H,11-14H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.43992  SlogP: 1.67662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310428  Sterimol/B1: 4.96246  Sterimol/B2: 5.01442  Sterimol/B3: 5.56127
  Sterimol/B4: 6.36847  Sterimol/L: 13.0382 
 
 Surface and Volume Properties
  Accessible surface: 569.803  Positive charged surface: 429.141  Negative charged surface: 140.661  Volume: 321.625
  Hydrophobic surface: 528.651  Hydrophilic surface: 41.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03058630
PUBCHEM-ZINC03726574