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ASINEX-ZINC04848521

 MMsINC code: MMs00378901
Type: Neutral
Formula: C24H32N4O2
SMILES:   O(C)c1cc(ccc1)Cn1c2nc(C)c(NC(=O)CCCC)cc2nc1CCCC
InChI:   InChI=1/C24H32N4O2/c1-5-7-12-22-26-21-15-20(27-23(29)13-8-6-2)17(3)25-24(21)28(22)16-18-10-9-11-19(14-18)30-4/h9-11,14-15H,5-8,12-13,16H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -6.47534  SlogP: 5.53429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524439  Sterimol/B1: 2.10859  Sterimol/B2: 3.7018  Sterimol/B3: 4.19954
  Sterimol/B4: 13.6858  Sterimol/L: 19.137 
 
 Surface and Volume Properties
  Accessible surface: 757.223  Positive charged surface: 563.474  Negative charged surface: 193.749  Volume: 421.75
  Hydrophobic surface: 632.917  Hydrophilic surface: 124.306
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.