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NCID-ZINC05580287

 MMsINC code: MMs02477772
Type: Neutral
Formula: C22H24ClN3O4
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(NC)cc2
InChI:   InChI=1/C22H24ClN3O4/c1-24-14-5-6-15-13(10-23)11-26(17(15)9-14)22(27)16-7-12-8-18(28-2)20(29-3)21(30-4)19(12)25-16/h5-9,13,24-25H,10-11H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.904 g/mol  logS: -4.46301  SlogP: 4.2182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316788  Sterimol/B1: 3.07922  Sterimol/B2: 3.52501  Sterimol/B3: 3.96012
  Sterimol/B4: 8.04835  Sterimol/L: 18.6461 
 
 Surface and Volume Properties
  Accessible surface: 694.293  Positive charged surface: 506.991  Negative charged surface: 181.415  Volume: 393.875
  Hydrophobic surface: 556.817  Hydrophilic surface: 137.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.