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CHEMSTAR-ZINC04089750

 MMsINC code: MMs01101414
Type: Neutral
Formula: C30H28N2O3
SMILES:   O1C(=N\C(=C/c2c3c(n(c2)CCOc2cc(ccc2C(C)C)C)cccc3)\C1=O)c1ccc
cc1
InChI:   InChI=1/C30H28N2O3/c1-20(2)24-14-13-21(3)17-28(24)34-16-15-32-19-23(25-11-7-8-12-27(25)32)18-26-30(33)35-29(31-26)22-9-5-4-6-10-22/h4-14,17-20H,15-16H2,1-3H3/b26-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.565 g/mol  logS: -8.75047  SlogP: 6.76302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151574  Sterimol/B1: 2.15624  Sterimol/B2: 8.10562  Sterimol/B3: 8.21027
  Sterimol/B4: 8.54851  Sterimol/L: 17.0096 
 
 Surface and Volume Properties
  Accessible surface: 810.387  Positive charged surface: 461.713  Negative charged surface: 343.292  Volume: 466.625
  Hydrophobic surface: 682.102  Hydrophilic surface: 128.285
 
 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.