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NANOSIN-ZINC04427796

 MMsINC code: MMs02207308
Type: Neutral
Formula: C28H30N4O6
SMILES:   OCCN(C(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)N(CCO)CCO)
CCO
InChI:   InChI=1/C28H30N4O6/c33-13-9-31(10-14-34)27(37)21-17-25(29-23-7-3-1-5-19(21)23)26-18-22(20-6-2-4-8-24(20)30-26)28(38)32(11-15-35)12-16-36/h1-8,17-18,33-36H,9-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.57 g/mol  logS: -4.19606  SlogP: 1.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106496  Sterimol/B1: 2.83434  Sterimol/B2: 2.97607  Sterimol/B3: 5.77211
  Sterimol/B4: 11.9726  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 815.763  Positive charged surface: 580.886  Negative charged surface: 229.868  Volume: 486.875
  Hydrophobic surface: 564.041  Hydrophilic surface: 251.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.