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PUBCHEM-ZINC05999072

 MMsINC code: MMs03483144
Type: Neutral
Formula: C25H25N4O2+
SMILES:   O=C(NC(C)c1[n+](c2c([nH]1)cccc2)CC(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N4O2/c1-18(27-25(31)20-12-6-3-7-13-20)24-28-21-14-8-9-15-22(21)29(24)17-23(30)26-16-19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H2,26,27,30,31)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -5.68773  SlogP: 3.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962054  Sterimol/B1: 1.99143  Sterimol/B2: 6.33616  Sterimol/B3: 7.22556
  Sterimol/B4: 7.77373  Sterimol/L: 17.9396 
 
 Surface and Volume Properties
  Accessible surface: 743.168  Positive charged surface: 433.683  Negative charged surface: 309.485  Volume: 409.625
  Hydrophobic surface: 615.262  Hydrophilic surface: 127.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.