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CHEMBLOCK-ZINC04416628

 MMsINC code: MMs00551156
Type: Neutral
Formula: C20H28N4O3
SMILES:   O=C(Nc1ccc(cc1)CC)C(=O)NN\C(=C/C(=O)NC1CCCCC1)\C
InChI:   InChI=1/C20H28N4O3/c1-3-15-9-11-17(12-10-15)22-19(26)20(27)24-23-14(2)13-18(25)21-16-7-5-4-6-8-16/h9-13,16,23H,3-8H2,1-2H3,(H,21,25)(H,22,26)(H,24,27)/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -4.66841  SlogP: 2.16097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181268  Sterimol/B1: 2.52185  Sterimol/B2: 3.44077  Sterimol/B3: 3.94812
  Sterimol/B4: 7.26321  Sterimol/L: 22.648 
 
 Surface and Volume Properties
  Accessible surface: 709.789  Positive charged surface: 470.687  Negative charged surface: 239.102  Volume: 369.875
  Hydrophobic surface: 548.844  Hydrophilic surface: 160.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00551157
CHEMBLOCK-ZINC04416628