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CHEMDIV-ZINC05200849

 MMsINC code: MMs00995183
Type: Neutral
Formula: C18H20ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)NCCC)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C18H20ClF3N4O2/c1-3-8-23-17(27)15-14(19)16-24-12(10-4-6-11(28-2)7-5-10)9-13(18(20,21)22)26(16)25-15/h4-7,12-13,24H,3,8-9H2,1-2H3,(H,23,27)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=139.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.831 g/mol  logS: -4.63685  SlogP: 4.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122336  Sterimol/B1: 3.82333  Sterimol/B2: 5.99826  Sterimol/B3: 6.35536
  Sterimol/B4: 6.44354  Sterimol/L: 16.1633 
 
 Surface and Volume Properties
  Accessible surface: 638.406  Positive charged surface: 370.585  Negative charged surface: 267.821  Volume: 349.625
  Hydrophobic surface: 434.809  Hydrophilic surface: 203.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.