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COMGENEX-ZINC04382520

 MMsINC code: MMs01135905
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(CCCCCC[NH3+])C(=O)\C=C\c1ccccc1)C
InChI:   InChI=1/C25H30N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-16,19H,2-3,9-10,17-18,26H2,1H3,(H,27,28,31)/p+1/b16-15+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.33301  SlogP: 3.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738308  Sterimol/B1: 2.41377  Sterimol/B2: 6.68613  Sterimol/B3: 6.7728
  Sterimol/B4: 7.51899  Sterimol/L: 19.5549 
 
 Surface and Volume Properties
  Accessible surface: 766.844  Positive charged surface: 518.966  Negative charged surface: 247.878  Volume: 434.625
  Hydrophobic surface: 578.077  Hydrophilic surface: 188.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01135904
COMGENEX-ZINC04382520