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PUBCHEM-ZINC04239042

 MMsINC code: MMs03106589
Type: Neutral
Formula: C22H21N5O3
SMILES:   O(C)c1cc(Nc2nc3N(CCOC)C(=O)C(=Nc3cn2)c2ccccc2)ccc1
InChI:   InChI=1/C22H21N5O3/c1-29-12-11-27-20-18(25-19(21(27)28)15-7-4-3-5-8-15)14-23-22(26-20)24-16-9-6-10-17(13-16)30-2/h3-10,13-14H,11-12H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.48256  SlogP: 3.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313256  Sterimol/B1: 2.2667  Sterimol/B2: 2.50515  Sterimol/B3: 4.97852
  Sterimol/B4: 10.7104  Sterimol/L: 18.1499 
 
 Surface and Volume Properties
  Accessible surface: 694.104  Positive charged surface: 513.743  Negative charged surface: 180.361  Volume: 381.125
  Hydrophobic surface: 607.524  Hydrophilic surface: 86.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.