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CHEMDIV-ZINC06737790

 MMsINC code: MMs01006039
Type: Neutral
Formula: C22H21N5O3
SMILES:   O1CCOc2c1cc(NC(=O)CCC=1C(=Nc3n(nc4ncccc34)C=1C)C)cc2
InChI:   InChI=1/C22H21N5O3/c1-13-16(14(2)27-22(24-13)17-4-3-9-23-21(17)26-27)6-8-20(28)25-15-5-7-18-19(12-15)30-11-10-29-18/h3-5,7,9,12H,6,8,10-11H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.06182  SlogP: 3.9584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293466  Sterimol/B1: 2.1456  Sterimol/B2: 2.20975  Sterimol/B3: 4.53881
  Sterimol/B4: 6.84763  Sterimol/L: 22.3831 
 
 Surface and Volume Properties
  Accessible surface: 674.687  Positive charged surface: 438.844  Negative charged surface: 229.756  Volume: 373.875
  Hydrophobic surface: 548.152  Hydrophilic surface: 126.535
 
 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.