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PUBCHEM-ZINC02735689

 MMsINC code: MMs02913395
Type: Neutral
Formula: C30H30N2O3
SMILES:   O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(ONC(=C)c1ccc(cc1)C(C)(C)C)
=O
InChI:   InChI=1/C30H30N2O3/c1-6-34-28-14-10-8-12-24(28)27-19-25(23-11-7-9-13-26(23)31-27)29(33)35-32-20(2)21-15-17-22(18-16-21)30(3,4)5/h7-19,32H,2,6H2,1,3-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.581 g/mol  logS: -9.17447  SlogP: 6.9303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100663  Sterimol/B1: 3.56095  Sterimol/B2: 3.67372  Sterimol/B3: 6.49837
  Sterimol/B4: 7.14261  Sterimol/L: 22.6873 
 
 Surface and Volume Properties
  Accessible surface: 789.837  Positive charged surface: 452.854  Negative charged surface: 325.317  Volume: 471.875
  Hydrophobic surface: 626.123  Hydrophilic surface: 163.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.