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PUBCHEM-ZINC05997885

 MMsINC code: MMs03481912
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.962 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: 0.0358756  Sterimol/B1: 3.0731  Sterimol/B2: 3.45364  Sterimol/B3: 4.79265
  Sterimol/B4: 9.25262  Sterimol/L: 19.8152 
 
 Surface and Volume Properties
  Accessible surface: 727.167  Positive charged surface: 431.431  Negative charged surface: 295.736  Volume: 407.375
  Hydrophobic surface: 605.507  Hydrophilic surface: 121.66
 
 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.