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ASINEX-ZINC00674927

 MMsINC code: MMs00147933
Type: Neutral
Formula: C18H20ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)NC(C)C)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C18H20ClF3N4O2/c1-9(2)23-17(27)15-14(19)16-24-12(10-4-6-11(28-3)7-5-10)8-13(18(20,21)22)26(16)25-15/h4-7,9,12-13,24H,8H2,1-3H3,(H,23,27)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=124.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.831 g/mol  logS: -4.76229  SlogP: 4.9545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464318  Sterimol/B1: 2.92995  Sterimol/B2: 3.56561  Sterimol/B3: 4.7201
  Sterimol/B4: 6.81854  Sterimol/L: 20.0858 
 
 Surface and Volume Properties
  Accessible surface: 646.42  Positive charged surface: 361.245  Negative charged surface: 285.175  Volume: 353.375
  Hydrophobic surface: 439.613  Hydrophilic surface: 206.807
 
 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.