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CHEMDIV-ZINC06767449

 MMsINC code: MMs01017076
Type: Neutral
Formula: C20H26N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)CNC(=O)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H26N4O4/c1-26-16-11-14(12-17(27-2)18(16)28-3)13-23-19(25)15-5-9-24(10-6-15)20-21-7-4-8-22-20/h4,7-8,11-12,15H,5-6,9-10,13H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.21736  SlogP: 2.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639483  Sterimol/B1: 2.4868  Sterimol/B2: 3.72952  Sterimol/B3: 4.17059
  Sterimol/B4: 8.94026  Sterimol/L: 20.2422 
 
 Surface and Volume Properties
  Accessible surface: 699.18  Positive charged surface: 594.539  Negative charged surface: 104.641  Volume: 373
  Hydrophobic surface: 601.328  Hydrophilic surface: 97.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.