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PUBCHEM-ZINC00644501

 MMsINC code: MMs02719366
Type: Neutral
Formula: C34H46N4O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccc(cc1)C)c1ccc(OCC(O)CN2CCN(CC2)c2ccc(c
c2)C)cc1
InChI:   InChI=1/C34H46N4O4/c1-27-3-7-29(8-4-27)37-19-15-35(16-20-37)23-31(39)25-41-33-11-13-34(14-12-33)42-26-32(40)24-36-17-21-38(22-18-36)30-9-5-28(2)6-10-30/h3-14,31-32,39-40H,15-26H2,1-2H3/t31-,32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.766 g/mol  logS: -5.56536  SlogP: 3.42724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152351  Sterimol/B1: 3.25645  Sterimol/B2: 4.17506  Sterimol/B3: 5.08063
  Sterimol/B4: 5.27043  Sterimol/L: 34.4743 
 
 Surface and Volume Properties
  Accessible surface: 1014.38  Positive charged surface: 730.478  Negative charged surface: 283.9  Volume: 585.25
  Hydrophobic surface: 889.457  Hydrophilic surface: 124.923
 
 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


MMs02719367
PUBCHEM-ZINC00644501