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NCID-ZINC05063999

 MMsINC code: MMs02435484
Type: Neutral
Formula: C20H20ClN3O6
SMILES:   Clc1ccc(cc1)CN1C(=O)C(=CN(C2OC(C3OC(OC23)(C)C)CO)C1=O)C#N
InChI:   InChI=1/C20H20ClN3O6/c1-20(2)29-15-14(10-25)28-18(16(15)30-20)24-9-12(7-22)17(26)23(19(24)27)8-11-3-5-13(21)6-4-11/h3-6,9,14-16,18,25H,8,10H2,1-2H3/t14-,15-,16+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.848 g/mol  logS: -4.20439  SlogP: 2.01538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373724  Sterimol/B1: 4.08436  Sterimol/B2: 6.11774  Sterimol/B3: 6.53607
  Sterimol/B4: 7.06776  Sterimol/L: 13.2133 
 
 Surface and Volume Properties
  Accessible surface: 631.517  Positive charged surface: 352.698  Negative charged surface: 278.819  Volume: 376
  Hydrophobic surface: 385.73  Hydrophilic surface: 245.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.