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ASINEX-ZINC04427583

 MMsINC code: MMs00335347
Type: Neutral
Formula: C23H19ClN2O2
SMILES:   Clc1cc2C3N(N=C(C3)c3ccc(OC)cc3)C(Oc2cc1)c1ccccc1
InChI:   InChI=1/C23H19ClN2O2/c1-27-18-10-7-15(8-11-18)20-14-21-19-13-17(24)9-12-22(19)28-23(26(21)25-20)16-5-3-2-4-6-16/h2-13,21,23H,14H2,1H3/t21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=133.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.87 g/mol  logS: -5.98861  SlogP: 5.7819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564323  Sterimol/B1: 2.89682  Sterimol/B2: 4.16286  Sterimol/B3: 7.40152
  Sterimol/B4: 7.79338  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 647.641  Positive charged surface: 364.773  Negative charged surface: 282.868  Volume: 364.375
  Hydrophobic surface: 617.965  Hydrophilic surface: 29.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.