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ENAMINE-ZINC05693420

 MMsINC code: MMs01634232
Type: Tautomer
Formula: C23H26N4O3
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(/C(=O)NCCOC)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H26N4O3/c1-29-13-10-24-23(28)19(22-25-20-4-2-3-5-21(20)26-22)16-17-6-8-18(9-7-17)27-11-14-30-15-12-27/h2-9,16H,10-15H2,1H3,(H,24,28)(H,25,26)/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.42737  SlogP: 2.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586428  Sterimol/B1: 2.36831  Sterimol/B2: 5.74912  Sterimol/B3: 5.83947
  Sterimol/B4: 6.22569  Sterimol/L: 18.7865 
 
 Surface and Volume Properties
  Accessible surface: 707.893  Positive charged surface: 525.38  Negative charged surface: 182.513  Volume: 395.375
  Hydrophobic surface: 607.634  Hydrophilic surface: 100.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01634231
ENAMINE-ZINC05693420