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NANOSIN-ZINC04255918

 MMsINC code: MMs02204468
Type: Neutral
Formula: C23H23N5O6
SMILES:   O(C(=O)c1ccc(Nc2nc(nc(C)c2[N+](=O)[O-])Nc2ccc(cc2)C(OCC)=O)c
c1)CC
InChI:   InChI=1/C23H23N5O6/c1-4-33-21(29)15-6-10-17(11-7-15)25-20-19(28(31)32)14(3)24-23(27-20)26-18-12-8-16(9-13-18)22(30)34-5-2/h6-13H,4-5H2,1-3H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.466 g/mol  logS: -6.96288  SlogP: 4.53382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210274  Sterimol/B1: 2.30518  Sterimol/B2: 2.94244  Sterimol/B3: 3.64105
  Sterimol/B4: 12.7501  Sterimol/L: 20.7597 
 
 Surface and Volume Properties
  Accessible surface: 790.281  Positive charged surface: 476.243  Negative charged surface: 314.038  Volume: 421.875
  Hydrophobic surface: 544.112  Hydrophilic surface: 246.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.