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COMGENEX-ZINC00736964

 MMsINC code: MMs01125922
Type: Ionized
Formula: C22H27N4O2+
SMILES:   O(CC)c1ccc(N2C(=Nc3c(cccc3)C2=O)C(N2CC[NH2+]CC2)C)cc1
InChI:   InChI=1/C22H26N4O2/c1-3-28-18-10-8-17(9-11-18)26-21(16(2)25-14-12-23-13-15-25)24-20-7-5-4-6-19(20)22(26)27/h4-11,16,23H,3,12-15H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.4034  SlogP: 2.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155064  Sterimol/B1: 3.90932  Sterimol/B2: 4.08742  Sterimol/B3: 4.83854
  Sterimol/B4: 7.96904  Sterimol/L: 17.4203 
 
 Surface and Volume Properties
  Accessible surface: 648.181  Positive charged surface: 475.054  Negative charged surface: 173.127  Volume: 383
  Hydrophobic surface: 517.593  Hydrophilic surface: 130.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01125921
COMGENEX-ZINC00736964