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CHEMSTAR-ZINC02317506

 MMsINC code: MMs01081024
Type: Neutral
Formula: C25H32ClN5O2
SMILES:   Clc1nc(nc(n1)Nc1ccc(OCCC(C)C)cc1)Nc1ccc(OCCC(C)C)cc1
InChI:   InChI=1/C25H32ClN5O2/c1-17(2)13-15-32-21-9-5-19(6-10-21)27-24-29-23(26)30-25(31-24)28-20-7-11-22(12-8-20)33-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,27,28,29,30,31)

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Potential Energy
Epot(MMFF94)=43.4574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.017 g/mol  logS: -9.44995  SlogP: 6.862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234175  Sterimol/B1: 2.32206  Sterimol/B2: 3.45485  Sterimol/B3: 4.30597
  Sterimol/B4: 8.97774  Sterimol/L: 24.8971 
 
 Surface and Volume Properties
  Accessible surface: 841.326  Positive charged surface: 539.542  Negative charged surface: 301.784  Volume: 460.625
  Hydrophobic surface: 652.943  Hydrophilic surface: 188.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.