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CHEMDIV-ZINC04793005

 MMsINC code: MMs00956688
Type: Neutral
Formula: C23H23N5O6
SMILES:   O(C)c1c(OC)cc(N2C(=O)c3c(N(CC(=O)Nc4n[nH]c(c4)C)C2=O)cccc3)c
c1OC
InChI:   InChI=1/C23H23N5O6/c1-13-9-19(26-25-13)24-20(29)12-27-16-8-6-5-7-15(16)22(30)28(23(27)31)14-10-17(32-2)21(34-4)18(11-14)33-3/h5-11H,12H2,1-4H3,(H2,24,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.466 g/mol  logS: -4.75804  SlogP: 2.96942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143107  Sterimol/B1: 2.7969  Sterimol/B2: 3.85301  Sterimol/B3: 5.37538
  Sterimol/B4: 9.86474  Sterimol/L: 17.7833 
 
 Surface and Volume Properties
  Accessible surface: 750.813  Positive charged surface: 533.989  Negative charged surface: 216.824  Volume: 418.25
  Hydrophobic surface: 556.876  Hydrophilic surface: 193.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.