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ASINEX-ZINC04848522

 MMsINC code: MMs00378902
Type: Neutral
Formula: C24H32N4O2
SMILES:   O(C)c1ccccc1Cn1c2nc(C)c(NC(=O)CCCC)cc2nc1CCCC
InChI:   InChI=1/C24H32N4O2/c1-5-7-13-22-26-20-15-19(27-23(29)14-8-6-2)17(3)25-24(20)28(22)16-18-11-9-10-12-21(18)30-4/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.053 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: 0.0920273  Sterimol/B1: 2.13238  Sterimol/B2: 3.71322  Sterimol/B3: 4.87547
  Sterimol/B4: 9.81574  Sterimol/L: 18.8109 
 
 Surface and Volume Properties
  Accessible surface: 703.185  Positive charged surface: 511.903  Negative charged surface: 191.281  Volume: 420.375
  Hydrophobic surface: 583.859  Hydrophilic surface: 119.326
 
 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.