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IBS-ZINC04813117

 MMsINC code: MMs01896894
Type: Neutral
Formula: C22H22N6O3
SMILES:   O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)N(Cc3ccccc3)C(=O)c2n1C
InChI:   InChI=1/C22H22N6O3/c1-26-18-19(24-21(26)25-23-13-15-9-11-17(31-3)12-10-15)27(2)22(30)28(20(18)29)14-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3,(H,24,25)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -4.73038  SlogP: 3.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435301  Sterimol/B1: 2.04277  Sterimol/B2: 3.09214  Sterimol/B3: 5.2123
  Sterimol/B4: 8.28197  Sterimol/L: 20.3215 
 
 Surface and Volume Properties
  Accessible surface: 711.176  Positive charged surface: 509.739  Negative charged surface: 201.437  Volume: 393.75
  Hydrophobic surface: 575.407  Hydrophilic surface: 135.769
 
 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.