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ASINEX-ZINC05147945

 MMsINC code: MMs00441258
Type: Ionized
Formula: C23H27N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C23H26N6O2/c1-3-27-11-13-28(14-12-27)22-24-20-19(21(30)25-23(31)26(20)2)29(22)15-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,3,11-15H2,1-2H3,(H,25,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.509 g/mol  logS: -5.3188  SlogP: 1.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239697  Sterimol/B1: 3.81686  Sterimol/B2: 5.7346  Sterimol/B3: 6.05893
  Sterimol/B4: 6.77789  Sterimol/L: 15.5965 
 
 Surface and Volume Properties
  Accessible surface: 656.527  Positive charged surface: 474.034  Negative charged surface: 174.159  Volume: 408.125
  Hydrophobic surface: 476.633  Hydrophilic surface: 179.894
 
 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:


MMs00441257
ASINEX-ZINC05147945