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CHEMSTAR-ZINC04125255

 MMsINC code: MMs01107942
Type: Neutral
Formula: C27H36N4O7
SMILES:   O1CCN(CC1)c1cc(N2CCN(CC2)C(=O)c2cc(OCC)c(OCC)c(OCC)c2)ccc1[N
+](=O)[O-]
InChI:   InChI=1/C27H36N4O7/c1-4-36-24-17-20(18-25(37-5-2)26(24)38-6-3)27(32)30-11-9-28(10-12-30)21-7-8-22(31(33)34)23(19-21)29-13-15-35-16-14-29/h7-8,17-19H,4-6,9-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=296.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.606 g/mol  logS: -5.4375  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123751  Sterimol/B1: 2.44648  Sterimol/B2: 2.5699  Sterimol/B3: 7.8807
  Sterimol/B4: 10.0101  Sterimol/L: 19.4267 
 
 Surface and Volume Properties
  Accessible surface: 861.405  Positive charged surface: 629.274  Negative charged surface: 232.131  Volume: 497.625
  Hydrophobic surface: 644.077  Hydrophilic surface: 217.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.