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PUBCHEM-ZINC01851700

 MMsINC code: MMs02825959
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(CCCOc1ccc(cc1OC)C=1NCCN=1)c1ccc(cc1OC)C=1NCCN=1
InChI:   InChI=1/C23H28N4O4/c1-28-20-14-16(22-24-8-9-25-22)4-6-18(20)30-12-3-13-31-19-7-5-17(15-21(19)29-2)23-26-10-11-27-23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -4.36199  SlogP: 2.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600307  Sterimol/B1: 2.38034  Sterimol/B2: 2.39684  Sterimol/B3: 2.55933
  Sterimol/B4: 8.54109  Sterimol/L: 23.4397 
 
 Surface and Volume Properties
  Accessible surface: 780.289  Positive charged surface: 641.102  Negative charged surface: 139.188  Volume: 410.625
  Hydrophobic surface: 640.735  Hydrophilic surface: 139.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.