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CHEMBRIDGE-ZINC04978300

 MMsINC code: MMs00817055
Type: Ionized
Formula: C18H24N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C18H23N3/c1-15-6-7-16(2)17(13-15)14-20-9-11-21(12-10-20)18-5-3-4-8-19-18/h3-8,13H,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -3.10349  SlogP: 1.86994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725305  Sterimol/B1: 2.1948  Sterimol/B2: 3.05167  Sterimol/B3: 3.95987
  Sterimol/B4: 7.49179  Sterimol/L: 16.4167 
 
 Surface and Volume Properties
  Accessible surface: 558.002  Positive charged surface: 410.914  Negative charged surface: 147.088  Volume: 310.125
  Hydrophobic surface: 517.333  Hydrophilic surface: 40.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00817053
CHEMBRIDGE-ZINC04978300