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PUBCHEM-ZINC00585151

 MMsINC code: MMs02710766
Type: Ionized
Formula: C25H25N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC[NH+](C)C)cccc2)c1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -4.90914  SlogP: 2.4908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141891  Sterimol/B1: 2.83928  Sterimol/B2: 5.06498  Sterimol/B3: 6.38745
  Sterimol/B4: 9.21013  Sterimol/L: 15.0476 
 
 Surface and Volume Properties
  Accessible surface: 684.481  Positive charged surface: 462.048  Negative charged surface: 218.268  Volume: 410.125
  Hydrophobic surface: 476.622  Hydrophilic surface: 207.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02710765
PUBCHEM-ZINC00585151