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NCID-ZINC05119276

 MMsINC code: MMs02442785
Type: Neutral
Formula: C20H21Cl2N5O6
SMILES:   Clc1ncnc(NC2OC(C3OC(OC23)(C)C)COC(=O)Nc2cc(Cl)ccc2)c1NC=O
InChI:   InChI=1/C20H21Cl2N5O6/c1-20(2)32-14-12(7-30-19(29)26-11-5-3-4-10(21)6-11)31-18(15(14)33-20)27-17-13(25-9-28)16(22)23-8-24-17/h3-6,8-9,12,14-15,18H,7H2,1-2H3,(H,25,28)(H,26,29)(H,23,24,27)/t12-,14+,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=125.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.323 g/mol  logS: -5.66363  SlogP: 3.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107432  Sterimol/B1: 2.36905  Sterimol/B2: 4.62715  Sterimol/B3: 4.84962
  Sterimol/B4: 10.6789  Sterimol/L: 19.0496 
 
 Surface and Volume Properties
  Accessible surface: 758.378  Positive charged surface: 449.225  Negative charged surface: 309.152  Volume: 412.125
  Hydrophobic surface: 493.405  Hydrophilic surface: 264.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.