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PUBCHEM-ZINC02875487

 MMsINC code: MMs02950310
Type: Neutral
Formula: C23H24ClN5O6
SMILES:   Clc1cc(C=2NOC(C=2)C(=O)Nc2nn(CC(=O)NCc3occc3)c(c2)C)c(OC)cc1
OC
InChI:   InChI=1/C23H24ClN5O6/c1-13-7-21(27-29(13)12-22(30)25-11-14-5-4-6-34-14)26-23(31)20-9-17(28-35-20)15-8-16(24)19(33-3)10-18(15)32-2/h4-10,20,28H,11-12H2,1-3H3,(H,25,30)(H,26,27,31)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.927 g/mol  logS: -5.3968  SlogP: 3.18732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035002  Sterimol/B1: 2.12345  Sterimol/B2: 2.70901  Sterimol/B3: 6.4654
  Sterimol/B4: 7.3025  Sterimol/L: 24.2791 
 
 Surface and Volume Properties
  Accessible surface: 821.438  Positive charged surface: 506.577  Negative charged surface: 314.861  Volume: 441
  Hydrophobic surface: 622.989  Hydrophilic surface: 198.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.