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NCID-ZINC04900544

 MMsINC code: MMs02415033
Type: Neutral
Formula: C27H32N2O6
SMILES:   O(C)c1cccc(C2N(CCCN2Cc2cccc(OC)c2O)Cc2cccc(OC)c2O)c1O
InChI:   InChI=1/C27H32N2O6/c1-33-21-11-4-8-18(24(21)30)16-28-14-7-15-29(17-19-9-5-12-22(34-2)25(19)31)27(28)20-10-6-13-23(35-3)26(20)32/h4-6,8-13,27,30-32H,7,14-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.561 g/mol  logS: -3.98665  SlogP: 4.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160108  Sterimol/B1: 2.51204  Sterimol/B2: 2.54674  Sterimol/B3: 6.88214
  Sterimol/B4: 10.7562  Sterimol/L: 18.2443 
 
 Surface and Volume Properties
  Accessible surface: 749.322  Positive charged surface: 571.404  Negative charged surface: 177.918  Volume: 457.125
  Hydrophobic surface: 633.976  Hydrophilic surface: 115.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.