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COMGENEX-ZINC04588538

 MMsINC code: MMs01149750
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCC[NH+]1CCCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N4O2/c1-19-8-6-10-21(16-19)29-24(25(30)26-12-15-28-13-4-3-5-14-28)18-23(27-29)20-9-7-11-22(17-20)31-2/h6-11,16-18H,3-5,12-15H2,1-2H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.38497  SlogP: 2.65492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382303  Sterimol/B1: 2.45639  Sterimol/B2: 2.64887  Sterimol/B3: 4.49205
  Sterimol/B4: 11.761  Sterimol/L: 21.086 
 
 Surface and Volume Properties
  Accessible surface: 767.371  Positive charged surface: 544.473  Negative charged surface: 222.899  Volume: 433.75
  Hydrophobic surface: 684.023  Hydrophilic surface: 83.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01149749
COMGENEX-ZINC04588538