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PUBCHEM-ZINC06548706

 MMsINC code: MMs03791793
Type: Neutral
Formula: C26H25N3
SMILES:   n1cc(cc2c1cccc2)C(N1CCNCC1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H25N3/c1-2-6-20(7-3-1)21-10-12-22(13-11-21)26(29-16-14-27-15-17-29)24-18-23-8-4-5-9-25(23)28-19-24/h1-13,18-19,26-27H,14-17H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.507 g/mol  logS: -5.95493  SlogP: 4.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122251  Sterimol/B1: 3.75434  Sterimol/B2: 4.49881  Sterimol/B3: 5.03228
  Sterimol/B4: 8.38081  Sterimol/L: 16.7059 
 
 Surface and Volume Properties
  Accessible surface: 665.364  Positive charged surface: 409.318  Negative charged surface: 239.638  Volume: 390.5
  Hydrophobic surface: 611.415  Hydrophilic surface: 53.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs03791794
PUBCHEM-ZINC06548706