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PUBCHEM-ZINC06904090

 MMsINC code: MMs03894823
Type: Neutral
Formula: C32H33N5O6
SMILES:   O(C(=O)c1cc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(OC)=O)C(=O)Cn2nnc
3c2cccc3)ccc1)C
InChI:   InChI=1/C32H33N5O6/c1-42-31(40)22-17-15-21(16-18-22)29(30(39)33-24-10-4-3-5-11-24)37(25-12-8-9-23(19-25)32(41)43-2)28(38)20-36-27-14-7-6-13-26(27)34-35-36/h6-9,12-19,24,29H,3-5,10-11,20H2,1-2H3,(H,33,39)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.645 g/mol  logS: -7.11618  SlogP: 4.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214929  Sterimol/B1: 5.33203  Sterimol/B2: 5.39302  Sterimol/B3: 7.04541
  Sterimol/B4: 8.57399  Sterimol/L: 18.9995 
 
 Surface and Volume Properties
  Accessible surface: 908.657  Positive charged surface: 615.57  Negative charged surface: 293.087  Volume: 544.5
  Hydrophobic surface: 737.49  Hydrophilic surface: 171.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.