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ASINEX-ZINC01359954

 MMsINC code: MMs00245922
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C)c1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H22N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h2-14H,15-16H2,1H3,(H,25,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.74139  SlogP: 4.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118211  Sterimol/B1: 2.18579  Sterimol/B2: 3.98098  Sterimol/B3: 4.23214
  Sterimol/B4: 11.6648  Sterimol/L: 18.0625 
 
 Surface and Volume Properties
  Accessible surface: 696.628  Positive charged surface: 427.998  Negative charged surface: 268.63  Volume: 393.75
  Hydrophobic surface: 582.813  Hydrophilic surface: 113.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.