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CHEMDIV-ZINC06811193

 MMsINC code: MMs01038864
Type: Neutral
Formula: C22H20N4O4
SMILES:   o1nc(nc1CNC(=O)CCCN1C(=O)c2c(cccc2)C1=O)-c1cc(ccc1)C
InChI:   InChI=1/C22H20N4O4/c1-14-6-4-7-15(12-14)20-24-19(30-25-20)13-23-18(27)10-5-11-26-21(28)16-8-2-3-9-17(16)22(26)29/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -6.23166  SlogP: 3.00402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210824  Sterimol/B1: 2.62562  Sterimol/B2: 3.23572  Sterimol/B3: 4.65789
  Sterimol/B4: 5.4137  Sterimol/L: 23.9961 
 
 Surface and Volume Properties
  Accessible surface: 714.762  Positive charged surface: 413.575  Negative charged surface: 301.187  Volume: 376.75
  Hydrophobic surface: 530.922  Hydrophilic surface: 183.84
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.