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PUBCHEM-ZINC04189400

 MMsINC code: MMs03097688
Type: Neutral
Formula: C32H41N5O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)C(CCCC)CC)cc1C(=O)NCc1cccn
c1
InChI:   InChI=1/C32H41N5O3/c1-4-6-11-25(5-2)31(38)35-26-14-15-28(27(21-26)32(39)34-23-24-10-9-16-33-22-24)36-17-19-37(20-18-36)29-12-7-8-13-30(29)40-3/h7-10,12-16,21-22,25H,4-6,11,17-20,23H2,1-3H3,(H,34,39)(H,35,38)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.712 g/mol  logS: -6.56302  SlogP: 5.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308269  Sterimol/B1: 3.5103  Sterimol/B2: 3.83731  Sterimol/B3: 6.01226
  Sterimol/B4: 8.93924  Sterimol/L: 21.4203 
 
 Surface and Volume Properties
  Accessible surface: 913.136  Positive charged surface: 688.036  Negative charged surface: 225.099  Volume: 552.375
  Hydrophobic surface: 773.253  Hydrophilic surface: 139.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.