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PUBCHEM-ZINC00930811

 MMsINC code: MMs02743516
Type: Neutral
Formula: C30H33N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)Cc1cccnc1)ccc
c2
InChI:   InChI=1/C30H33N3O5/c1-36-24-15-13-22(14-16-24)28(29(34)32-23-9-3-2-4-10-23)33(19-21-8-7-17-31-18-21)30(35)27-20-37-25-11-5-6-12-26(25)38-27/h5-8,11-18,23,27-28H,2-4,9-10,19-20H2,1H3,(H,32,34)/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.61 g/mol  logS: -5.67281  SlogP: 4.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133592  Sterimol/B1: 2.56819  Sterimol/B2: 4.79786  Sterimol/B3: 5.70992
  Sterimol/B4: 10.2869  Sterimol/L: 19.8569 
 
 Surface and Volume Properties
  Accessible surface: 782.443  Positive charged surface: 544.458  Negative charged surface: 237.986  Volume: 489.875
  Hydrophobic surface: 704.609  Hydrophilic surface: 77.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.