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CHEMDIV-ZINC03655806

 MMsINC code: MMs00914953
Type: Neutral
Formula: C22H26N6O
SMILES:   O(C)c1ccc(cc1)CN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)CC)C
InChI:   InChI=1/C22H26N6O/c1-4-16-7-10-20-19(11-16)15(2)25-22(26-20)27-21-23-13-28(14-24-21)12-17-5-8-18(29-3)9-6-17/h5-11H,4,12-14H2,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.491 g/mol  logS: -5.45278  SlogP: 3.56389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501189  Sterimol/B1: 2.2564  Sterimol/B2: 3.8924  Sterimol/B3: 5.05553
  Sterimol/B4: 8.89313  Sterimol/L: 16.5593 
 
 Surface and Volume Properties
  Accessible surface: 700.96  Positive charged surface: 505.168  Negative charged surface: 189.305  Volume: 386.375
  Hydrophobic surface: 546.001  Hydrophilic surface: 154.959
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.