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PUBCHEM-ZINC06373008

 MMsINC code: MMs03690638
Type: Neutral
Formula: C26H24N3O2+
SMILES:   O(C)c1ccc(cc1)C1[n+]2cc([nH]c2NC(=C1)c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-30-21-12-8-19(9-13-21)23-16-25(20-10-14-22(31-2)15-11-20)29-17-24(28-26(29)27-23)18-6-4-3-5-7-18/h3-17,25H,1-2H3,(H,27,28)/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.497 g/mol  logS: -7.00887  SlogP: 5.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957158  Sterimol/B1: 2.04257  Sterimol/B2: 2.53263  Sterimol/B3: 6.2214
  Sterimol/B4: 11.5442  Sterimol/L: 19.8604 
 
 Surface and Volume Properties
  Accessible surface: 711.66  Positive charged surface: 479.137  Negative charged surface: 232.523  Volume: 408.25
  Hydrophobic surface: 623.531  Hydrophilic surface: 88.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.