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CHEMBRIDGE-ZINC04741804

 MMsINC code: MMs00782270
Type: Ionized
Formula: C25H25N4O+
SMILES:   O=C(Nc1cc2nc3n(CC[NH+](C3)C(C)c3ccccc3)c2cc1)c1ccccc1
InChI:   InChI=1/C25H24N4O/c1-18(19-8-4-2-5-9-19)28-14-15-29-23-13-12-21(16-22(23)27-24(29)17-28)26-25(30)20-10-6-3-7-11-20/h2-13,16,18H,14-15,17H2,1H3,(H,26,30)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.502 g/mol  logS: -5.59141  SlogP: 4.0766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026056  Sterimol/B1: 2.18769  Sterimol/B2: 3.48063  Sterimol/B3: 4.34642
  Sterimol/B4: 6.83068  Sterimol/L: 22.6574 
 
 Surface and Volume Properties
  Accessible surface: 693.867  Positive charged surface: 430.411  Negative charged surface: 263.456  Volume: 404.625
  Hydrophobic surface: 601.137  Hydrophilic surface: 92.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00782269
CHEMBRIDGE-ZINC04741804