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CHEMSTAR-ZINC04505812

 MMsINC code: MMs01113174
Type: Neutral
Formula: C22H24N4O4
SMILES:   O(CC)c1ccc(cc1)C(=O)NCC(=O)N\N=C/1\c2c(N(C(C)C)C\1=O)cccc2
InChI:   InChI=1/C22H24N4O4/c1-4-30-16-11-9-15(10-12-16)21(28)23-13-19(27)24-25-20-17-7-5-6-8-18(17)26(14(2)3)22(20)29/h5-12,14H,4,13H2,1-3H3,(H,23,28)(H,24,27)/b25-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -5.28647  SlogP: 2.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011349  Sterimol/B1: 3.62179  Sterimol/B2: 3.62644  Sterimol/B3: 4.92738
  Sterimol/B4: 6.37545  Sterimol/L: 21.7232 
 
 Surface and Volume Properties
  Accessible surface: 729.48  Positive charged surface: 450.362  Negative charged surface: 279.118  Volume: 393.125
  Hydrophobic surface: 522.561  Hydrophilic surface: 206.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.