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PUBCHEM-ZINC05295595

 MMsINC code: MMs03234506
Type: Neutral
Formula: C23H24N6O3
SMILES:   O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CCc1ccccc1)/C
InChI:   InChI=1/C23H24N6O3/c1-15(17-9-11-18(32-3)12-10-17)26-27-22-24-20-19(21(30)25-23(31)28(20)2)29(22)14-13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,27)(H,25,30,31)/b26-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.484 g/mol  logS: -5.204  SlogP: 3.53647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474189  Sterimol/B1: 2.08298  Sterimol/B2: 2.55885  Sterimol/B3: 4.5609
  Sterimol/B4: 12.7811  Sterimol/L: 17.7972 
 
 Surface and Volume Properties
  Accessible surface: 695.367  Positive charged surface: 464.843  Negative charged surface: 230.524  Volume: 408.375
  Hydrophobic surface: 532.818  Hydrophilic surface: 162.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.