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PUBCHEM-ZINC03765392

 MMsINC code: MMs03074537
Type: Ionized
Formula: C21H27N8O2+
SMILES:   O(C)c1ccc(OC)cc1Nc1nc(nc(n1)N)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H26N8O2/c1-30-15-6-7-17(31-2)16(13-15)24-21-26-18(25-20(22)27-21)14-28-9-11-29(12-10-28)19-5-3-4-8-23-19/h3-8,13H,9-12,14H2,1-2H3,(H3,22,24,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.501 g/mol  logS: -3.69823  SlogP: 0.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976814  Sterimol/B1: 2.25828  Sterimol/B2: 5.2652  Sterimol/B3: 6.67313
  Sterimol/B4: 6.79861  Sterimol/L: 19.6691 
 
 Surface and Volume Properties
  Accessible surface: 743.576  Positive charged surface: 604.144  Negative charged surface: 139.432  Volume: 406.125
  Hydrophobic surface: 557.426  Hydrophilic surface: 186.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03074536
PUBCHEM-ZINC03765392