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PUBCHEM-ZINC04230036

 MMsINC code: MMs03104546
Type: Neutral
Formula: C29H30N4O3
SMILES:   O(CCC)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C29H30N4O3/c1-3-18-35-26-16-12-23(13-17-26)29-24(20-33(32-29)25-8-6-5-7-9-25)19-30-31-28(34)21-36-27-14-10-22(4-2)11-15-27/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,31,34)/b30-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.584 g/mol  logS: -7.73256  SlogP: 5.41957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160133  Sterimol/B1: 2.25777  Sterimol/B2: 2.59228  Sterimol/B3: 4.16011
  Sterimol/B4: 13.6694  Sterimol/L: 24.3515 
 
 Surface and Volume Properties
  Accessible surface: 870.297  Positive charged surface: 545.519  Negative charged surface: 324.778  Volume: 483.125
  Hydrophobic surface: 720.08  Hydrophilic surface: 150.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.