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PUBCHEM-ZINC00644501

 MMsINC code: MMs02719367
Type: Ionized
Formula: C34H48N4O4+2
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1)C)c1ccc(OCC(O)C[NH+]2CCN(CC2
)c2ccc(cc2)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/p+2/t31-,32+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.782 g/mol  logS: -5.51658  SlogP: 0.59304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135796  Sterimol/B1: 3.15974  Sterimol/B2: 3.23181  Sterimol/B3: 5.00465
  Sterimol/B4: 6.03466  Sterimol/L: 35.4356 
 
 Surface and Volume Properties
  Accessible surface: 1029.86  Positive charged surface: 771.202  Negative charged surface: 258.654  Volume: 598.625
  Hydrophobic surface: 902.661  Hydrophilic surface: 127.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02719366
PUBCHEM-ZINC00644501