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PUBCHEM-ZINC02990416

 MMsINC code: MMs02975995
Type: Neutral
Formula: C30H25N3O3
SMILES:   O(C)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2cc3c4c(n(c3cc2)C)ccc
c4)cc1
InChI:   InChI=1/C30H25N3O3/c1-33-27-11-7-6-10-24(27)25-18-20(12-17-28(25)33)19-26(32-29(34)21-8-4-3-5-9-21)30(35)31-22-13-15-23(36-2)16-14-22/h3-19H,1-2H3,(H,31,35)(H,32,34)/b26-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.548 g/mol  logS: -7.94768  SlogP: 6.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199252  Sterimol/B1: 2.66388  Sterimol/B2: 4.20451  Sterimol/B3: 7.04833
  Sterimol/B4: 7.68846  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 788.998  Positive charged surface: 459.497  Negative charged surface: 317.173  Volume: 462.125
  Hydrophobic surface: 723.027  Hydrophilic surface: 65.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.