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PUBCHEM-ZINC05738708

 MMsINC code: MMs03367227
Type: Neutral
Formula: C25H26N3O+
SMILES:   O=C(NC(CCC)c1[n+](c2c([nH]1)cccc2)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25N3O/c1-2-11-22(27-25(29)20-14-7-4-8-15-20)24-26-21-16-9-10-17-23(21)28(24)18-19-12-5-3-6-13-19/h3-10,12-17,22H,2,11,18H2,1H3,(H,27,29)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -6.23215  SlogP: 5.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914975  Sterimol/B1: 2.33079  Sterimol/B2: 2.4702  Sterimol/B3: 5.58095
  Sterimol/B4: 10.4291  Sterimol/L: 16.8982 
 
 Surface and Volume Properties
  Accessible surface: 653.921  Positive charged surface: 380.599  Negative charged surface: 273.323  Volume: 394.25
  Hydrophobic surface: 562.992  Hydrophilic surface: 90.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.