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IBS-ZINC02199101

 MMsINC code: MMs01799868
Type: Neutral
Formula: C24H25ClN4O4
SMILES:   Clc1cc(NC2=NC(=O)N3C(=C2)c2cc(OC)c(OC)cc2CC3)ccc1N1CCOCC1
InChI:   InChI=1/C24H25ClN4O4/c1-31-21-11-15-5-6-29-20(17(15)13-22(21)32-2)14-23(27-24(29)30)26-16-3-4-19(18(25)12-16)28-7-9-33-10-8-28/h3-4,11-14H,5-10H2,1-2H3,(H,26,27,30)

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Potential Energy
Epot(MMFF94)=182.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.941 g/mol  logS: -5.5302  SlogP: 4.03697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239062  Sterimol/B1: 3.14888  Sterimol/B2: 4.03888  Sterimol/B3: 4.57823
  Sterimol/B4: 6.74706  Sterimol/L: 22.0397 
 
 Surface and Volume Properties
  Accessible surface: 732.917  Positive charged surface: 531.755  Negative charged surface: 201.162  Volume: 421.125
  Hydrophobic surface: 619.858  Hydrophilic surface: 113.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.