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IBS-ZINC05577155

 MMsINC code: MMs01957017
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC
InChI:   InChI=1/C23H24N4O3/c1-4-12-27-22-19(14-16-13-18(29-3)10-11-20(16)24-22)21(26-27)25-23(28)15-6-8-17(9-7-15)30-5-2/h6-11,13-14H,4-5,12H2,1-3H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.62541  SlogP: 4.9205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012439  Sterimol/B1: 2.21927  Sterimol/B2: 2.47073  Sterimol/B3: 3.28991
  Sterimol/B4: 13.123  Sterimol/L: 19.2684 
 
 Surface and Volume Properties
  Accessible surface: 732.535  Positive charged surface: 490.281  Negative charged surface: 231.405  Volume: 392.25
  Hydrophobic surface: 597.537  Hydrophilic surface: 134.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.