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PUBCHEM-ZINC03646193

 MMsINC code: MMs03032873
Type: Neutral
Formula: C29H28N4O3
SMILES:   O(C)c1cc(Nc2c3CCCCc3nc3c2cc(NC(=O)\C=C\c2cccnc2)cc3)ccc1OC
InChI:   InChI=1/C29H28N4O3/c1-35-26-13-11-21(17-27(26)36-2)32-29-22-7-3-4-8-24(22)33-25-12-10-20(16-23(25)29)31-28(34)14-9-19-6-5-15-30-18-19/h5-6,9-18H,3-4,7-8H2,1-2H3,(H,31,34)(H,32,33)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.568 g/mol  logS: -6.00098  SlogP: 5.92124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978287  Sterimol/B1: 1.9921  Sterimol/B2: 3.00365  Sterimol/B3: 7.55046
  Sterimol/B4: 10.5959  Sterimol/L: 20.3964 
 
 Surface and Volume Properties
  Accessible surface: 806.087  Positive charged surface: 586.53  Negative charged surface: 217.058  Volume: 465.25
  Hydrophobic surface: 696.137  Hydrophilic surface: 109.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.