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ASINEX-ZINC04400619

 MMsINC code: MMs00333050
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H26N4O3/c1-3-26-16-6-7-18(27-4-2)17(14-16)23-19(25)15-8-12-24(13-9-15)20-21-10-5-11-22-20/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.87736  SlogP: 3.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432906  Sterimol/B1: 1.969  Sterimol/B2: 3.75684  Sterimol/B3: 4.14642
  Sterimol/B4: 11.6077  Sterimol/L: 19.3652 
 
 Surface and Volume Properties
  Accessible surface: 688.54  Positive charged surface: 536.665  Negative charged surface: 151.875  Volume: 362.75
  Hydrophobic surface: 569.235  Hydrophilic surface: 119.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.