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IBS-ZINC04820263

 MMsINC code: MMs01898796
Type: Neutral
Formula: C23H28N6
SMILES:   n1c(cc(nc1NCc1ccccc1)N\N=C\c1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C23H28N6/c1-4-29(5-2)21-13-11-20(12-14-21)17-25-28-22-15-18(3)26-23(27-22)24-16-19-9-7-6-8-10-19/h6-15,17H,4-5,16H2,1-3H3,(H2,24,26,27,28)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.519 g/mol  logS: -5.28235  SlogP: 4.95572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417481  Sterimol/B1: 2.06319  Sterimol/B2: 5.26267  Sterimol/B3: 5.44694
  Sterimol/B4: 8.74994  Sterimol/L: 18.3145 
 
 Surface and Volume Properties
  Accessible surface: 742.158  Positive charged surface: 494.901  Negative charged surface: 247.257  Volume: 407.375
  Hydrophobic surface: 583.21  Hydrophilic surface: 158.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.