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NCID-ZINC05580285

 MMsINC code: MMs02477769
Type: Neutral
Formula: C23H26ClN3O4
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(N(C)C)cc2
InChI:   InChI=1/C23H26ClN3O4/c1-26(2)15-6-7-16-14(11-24)12-27(18(16)10-15)23(28)17-8-13-9-19(29-3)21(30-4)22(31-5)20(13)25-17/h6-10,14,25H,11-12H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.931 g/mol  logS: -4.59396  SlogP: 4.2425  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025496  Sterimol/B1: 3.38427  Sterimol/B2: 3.53743  Sterimol/B3: 4.01595
  Sterimol/B4: 7.90054  Sterimol/L: 18.8617 
 
 Surface and Volume Properties
  Accessible surface: 717.128  Positive charged surface: 536.178  Negative charged surface: 175.362  Volume: 413.875
  Hydrophobic surface: 604.428  Hydrophilic surface: 112.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.