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CHEMBLOCK-ZINC04548041

 MMsINC code: MMs00556234
Type: Neutral
Formula: C22H18Cl2N2O
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1ccc(Cl)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H18Cl2N2O/c1-27-20-12-10-19(11-13-20)26-22(16-4-8-18(24)9-5-16)14-21(25-26)15-2-6-17(23)7-3-15/h2-13,22H,14H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=108.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.305 g/mol  logS: -6.69891  SlogP: 6.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794737  Sterimol/B1: 3.29882  Sterimol/B2: 3.43679  Sterimol/B3: 4.61706
  Sterimol/B4: 9.26029  Sterimol/L: 18.4722 
 
 Surface and Volume Properties
  Accessible surface: 656.509  Positive charged surface: 333.735  Negative charged surface: 322.774  Volume: 367.625
  Hydrophobic surface: 635.078  Hydrophilic surface: 21.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.