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COMGENEX-ZINC04406289

 MMsINC code: MMs01136438
Type: Ionized
Formula: C24H29N4O3+
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCC[NH+]1CCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H28N4O3/c1-30-20-10-8-19(9-11-20)28-23(24(29)25-12-15-27-13-3-4-14-27)17-22(26-28)18-6-5-7-21(16-18)31-2/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.75966  SlogP: 1.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336247  Sterimol/B1: 2.52093  Sterimol/B2: 3.45012  Sterimol/B3: 3.65314
  Sterimol/B4: 13.9563  Sterimol/L: 20.6336 
 
 Surface and Volume Properties
  Accessible surface: 768.242  Positive charged surface: 561.424  Negative charged surface: 206.818  Volume: 422.375
  Hydrophobic surface: 668.378  Hydrophilic surface: 99.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01136437
COMGENEX-ZINC04406289