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ASINEX-ZINC01361787

 MMsINC code: MMs00246717
Type: Neutral
Formula: C23H26N6O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)NC1CCCCC1)c1ccccc1C
InChI:   InChI=1/C23H26N6O2/c1-16-9-5-6-12-18(16)23(31)25-20-14-8-7-13-19(20)22-26-28-29(27-22)15-21(30)24-17-10-3-2-4-11-17/h5-9,12-14,17H,2-4,10-11,15H2,1H3,(H,24,30)(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -6.00275  SlogP: 3.61612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705472  Sterimol/B1: 2.24757  Sterimol/B2: 5.30415  Sterimol/B3: 6.49214
  Sterimol/B4: 8.10013  Sterimol/L: 18.8097 
 
 Surface and Volume Properties
  Accessible surface: 724.778  Positive charged surface: 470.342  Negative charged surface: 254.436  Volume: 400
  Hydrophobic surface: 616.878  Hydrophilic surface: 107.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.