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PUBCHEM-ZINC03833857

 MMsINC code: MMs03077503
Type: Neutral
Formula: C34H37N3O6
SMILES:   O(C)c1cc(ccc1O)CN1C(Cc2ccccc2)C(O)CN(N(Cc2cc(OC)c(O)cc2)C1=O
)Cc1ccccc1
InChI:   InChI=1/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.685 g/mol  logS: -5.62145  SlogP: 5.74137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178295  Sterimol/B1: 4.57276  Sterimol/B2: 4.59809  Sterimol/B3: 4.64163
  Sterimol/B4: 11.6929  Sterimol/L: 17.8789 
 
 Surface and Volume Properties
  Accessible surface: 801.402  Positive charged surface: 548.311  Negative charged surface: 253.091  Volume: 560.625
  Hydrophobic surface: 654.23  Hydrophilic surface: 147.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.