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PUBCHEM-ZINC03738294

 MMsINC code: MMs03065258
Type: Ionized
Formula: C26H27N2O+
SMILES:   O(CCc1ccccc1)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C26H26N2O/c1-18-7-12-24-23(17-18)22-13-15-27-25(26(22)28-24)20-8-10-21(11-9-20)29-16-14-19-5-3-2-4-6-19/h2-12,17,25,27-28H,13-16H2,1H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.515 g/mol  logS: -5.84925  SlogP: 4.40216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659494  Sterimol/B1: 2.551  Sterimol/B2: 3.60015  Sterimol/B3: 4.46569
  Sterimol/B4: 8.75427  Sterimol/L: 19.5224 
 
 Surface and Volume Properties
  Accessible surface: 715.956  Positive charged surface: 476.84  Negative charged surface: 234.064  Volume: 401.125
  Hydrophobic surface: 656.893  Hydrophilic surface: 59.063
 
 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:


MMs03065257
PUBCHEM-ZINC03738294