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IBS-ZINC02374178

 MMsINC code: MMs01846680
Type: Neutral
Formula: C23H20N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(n1)C=NC1=C2C2(CCCC2)Cc2c1cccc2
InChI:   InChI=1/C23H20N4O/c28-17-9-7-15(8-10-17)21-25-22-19-20(24-14-27(22)26-21)18-6-2-1-5-16(18)13-23(19)11-3-4-12-23/h1-2,5-10,14,28H,3-4,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.44 g/mol  logS: -7.22062  SlogP: 4.52547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04416  Sterimol/B1: 3.28174  Sterimol/B2: 4.12669  Sterimol/B3: 5.32765
  Sterimol/B4: 5.63071  Sterimol/L: 18.2779 
 
 Surface and Volume Properties
  Accessible surface: 594.998  Positive charged surface: 378.592  Negative charged surface: 216.406  Volume: 350.75
  Hydrophobic surface: 483.897  Hydrophilic surface: 111.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.