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NCID-ZINC04887339

 MMsINC code: MMs02412696
Type: Neutral
Formula: C23H28N4O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(N=NN(C)c2ccccc2)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C23H28N4O5/c1-4-31-21(28)16-15-20(23(30)32-5-2)24-22(29)17-11-13-18(14-12-17)25-26-27(3)19-9-7-6-8-10-19/h6-14,20H,4-5,15-16H2,1-3H3,(H,24,29)/b26-25+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -4.75113  SlogP: 3.8265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720292  Sterimol/B1: 2.37859  Sterimol/B2: 3.27552  Sterimol/B3: 5.48854
  Sterimol/B4: 12.3443  Sterimol/L: 20.6252 
 
 Surface and Volume Properties
  Accessible surface: 810.15  Positive charged surface: 523.559  Negative charged surface: 286.59  Volume: 426.125
  Hydrophobic surface: 661.34  Hydrophilic surface: 148.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.