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PUBCHEM-ZINC06078528

 MMsINC code: MMs03531594
Type: Neutral
Formula: C30H27NO4
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(C)=C(/C(=C\C(=O)c2ccccc2)/C(=O)c2cccc
c2)C1=O
InChI:   InChI=1/C30H27NO4/c1-4-31(5-2)23-16-17-24-20(3)28(30(34)35-27(24)18-23)25(29(33)22-14-10-7-11-15-22)19-26(32)21-12-8-6-9-13-21/h6-19H,4-5H2,1-3H3/b25-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.549 g/mol  logS: -8.40673  SlogP: 5.9175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862472  Sterimol/B1: 3.38306  Sterimol/B2: 3.92632  Sterimol/B3: 5.55711
  Sterimol/B4: 10.1445  Sterimol/L: 18.6925 
 
 Surface and Volume Properties
  Accessible surface: 758.333  Positive charged surface: 428.784  Negative charged surface: 329.549  Volume: 459.125
  Hydrophobic surface: 608.451  Hydrophilic surface: 149.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.