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PUBCHEM-ZINC03689700

 MMsINC code: MMs03043234
Type: Ionized
Formula: C26H30N3O+
SMILES:   O(c1cc2c([nH]c(-c3cc(N(C)C)ccc3)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C26H29N3O/c1-29(2)20-10-8-9-19(17-20)26-23(13-6-7-16-27)24-18-22(14-15-25(24)28-26)30-21-11-4-3-5-12-21/h3-5,8-12,14-15,17-18,28H,6-7,13,16,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -5.88562  SlogP: 5.25777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128005  Sterimol/B1: 3.66818  Sterimol/B2: 5.87104  Sterimol/B3: 5.97189
  Sterimol/B4: 7.78745  Sterimol/L: 18.4494 
 
 Surface and Volume Properties
  Accessible surface: 759.74  Positive charged surface: 565.142  Negative charged surface: 190.02  Volume: 425.5
  Hydrophobic surface: 656.361  Hydrophilic surface: 103.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03043233
PUBCHEM-ZINC03689700