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PUBCHEM-ZINC01851130

 MMsINC code: MMs02825742
Type: Ionized
Formula: C18H26N3O+
SMILES:   O=C(N)c1c2CC([NH+](CCC)CCC)Cc3c2c([nH]c3)cc1
InChI:   InChI=1/C18H25N3O/c1-3-7-21(8-4-2)13-9-12-11-20-16-6-5-14(18(19)22)15(10-13)17(12)16/h5-6,11,13,20H,3-4,7-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -3.07726  SlogP: 1.43884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276471  Sterimol/B1: 2.15832  Sterimol/B2: 2.3955  Sterimol/B3: 7.38442
  Sterimol/B4: 7.5945  Sterimol/L: 13.5098 
 
 Surface and Volume Properties
  Accessible surface: 574.403  Positive charged surface: 408.907  Negative charged surface: 160.487  Volume: 316.25
  Hydrophobic surface: 375.821  Hydrophilic surface: 198.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02825741
PUBCHEM-ZINC01851130