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PUBCHEM-ZINC06444047

 MMsINC code: MMs03734843
Type: Neutral
Formula: C34H46N4O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1C)c1ccc(OCC(O)CN2CCN(CC2)c2ccccc2C
)cc1
InChI:   InChI=1/C34H46N4O4/c1-27-7-3-5-9-33(27)37-19-15-35(16-20-37)23-29(39)25-41-31-11-13-32(14-12-31)42-26-30(40)24-36-17-21-38(22-18-36)34-10-6-4-8-28(34)2/h3-14,29-30,39-40H,15-26H2,1-2H3/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=298.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.766 g/mol  logS: -4.93846  SlogP: 3.42724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172434  Sterimol/B1: 2.34148  Sterimol/B2: 2.45629  Sterimol/B3: 6.00215
  Sterimol/B4: 7.89496  Sterimol/L: 32.8345 
 
 Surface and Volume Properties
  Accessible surface: 1003.04  Positive charged surface: 717.745  Negative charged surface: 285.292  Volume: 586.875
  Hydrophobic surface: 885.478  Hydrophilic surface: 117.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03734844
PUBCHEM-ZINC06444047