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NCID-ZINC05582534

 MMsINC code: MMs02478209
Type: Neutral
Formula: C26H27ClN4O6
SMILES:   ClCC1c2c3c([nH]c(c3)C(OC)=O)c(NC)cc2N(C1)C(=O)c1[nH]c2c(cc(O
C)c(OC)c2OC)c1
InChI:   InChI=1/C26H27ClN4O6/c1-28-15-9-18-20(14-8-17(26(33)37-5)30-22(14)15)13(10-27)11-31(18)25(32)16-6-12-7-19(34-2)23(35-3)24(36-4)21(12)29-16/h6-9,13,28-30H,10-11H2,1-5H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.977 g/mol  logS: -5.28756  SlogP: 4.4861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180979  Sterimol/B1: 2.33212  Sterimol/B2: 3.51661  Sterimol/B3: 3.52685
  Sterimol/B4: 10.4021  Sterimol/L: 22.8118 
 
 Surface and Volume Properties
  Accessible surface: 813.003  Positive charged surface: 588.381  Negative charged surface: 214.074  Volume: 474.25
  Hydrophobic surface: 611.938  Hydrophilic surface: 201.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.