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PUBCHEM-ZINC00930870

 MMsINC code: MMs02743531
Type: Neutral
Formula: C30H33N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)ccc1)Cc1cccnc1)ccc
c2
InChI:   InChI=1/C30H33N3O5/c1-36-24-13-7-10-22(17-24)28(29(34)32-23-11-3-2-4-12-23)33(19-21-9-8-16-31-18-21)30(35)27-20-37-25-14-5-6-15-26(25)38-27/h5-10,13-18,23,27-28H,2-4,11-12,19-20H2,1H3,(H,32,34)/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.303 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: 0.180185  Sterimol/B1: 2.00812  Sterimol/B2: 2.38509  Sterimol/B3: 8.6704
  Sterimol/B4: 11.6243  Sterimol/L: 19.3597 
 
 Surface and Volume Properties
  Accessible surface: 794.897  Positive charged surface: 564.008  Negative charged surface: 230.888  Volume: 491.125
  Hydrophobic surface: 714.052  Hydrophilic surface: 80.845
 
 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.