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CHEMDIV-ZINC06807125

 MMsINC code: MMs01034603
Type: Neutral
Formula: C22H18N4O3
SMILES:   O1c2cc(NC(=O)c3c(nn(c3-n3cccc3)-c3ccccc3)C)ccc2OC1
InChI:   InChI=1/C22H18N4O3/c1-15-20(21(27)23-16-9-10-18-19(13-16)29-14-28-18)22(25-11-5-6-12-25)26(24-15)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -4.24962  SlogP: 3.95242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467739  Sterimol/B1: 2.38357  Sterimol/B2: 3.14056  Sterimol/B3: 3.7246
  Sterimol/B4: 9.25468  Sterimol/L: 18.6947 
 
 Surface and Volume Properties
  Accessible surface: 631.433  Positive charged surface: 360.231  Negative charged surface: 271.202  Volume: 358.625
  Hydrophobic surface: 506.498  Hydrophilic surface: 124.935
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.