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CHEMDIV-ZINC05200853

 MMsINC code: MMs00995185
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+/m0/s1

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Potential Energy
Epot(MMFF94)=120.973 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: 0.0359104  Sterimol/B1: 3.6617  Sterimol/B2: 3.96818  Sterimol/B3: 4.70166
  Sterimol/B4: 5.97004  Sterimol/L: 21.2835 
 
 Surface and Volume Properties
  Accessible surface: 658.666  Positive charged surface: 376.479  Negative charged surface: 282.186  Volume: 353.375
  Hydrophobic surface: 463.674  Hydrophilic surface: 194.992
 
 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.