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CHEMSTAR-ZINC04081813

 MMsINC code: MMs01100419
Type: Neutral
Formula: C27H22Cl2FN3O2
SMILES:   Clc1cc(cc(Cl)c1OCc1cc(F)ccc1)\C=C(/C(=O)N1CCN(CC1)c1ccccc1)\
C#N
InChI:   InChI=1/C27H22Cl2FN3O2/c28-24-15-20(16-25(29)26(24)35-18-19-5-4-6-22(30)14-19)13-21(17-31)27(34)33-11-9-32(10-12-33)23-7-2-1-3-8-23/h1-8,13-16H,9-12,18H2/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.396 g/mol  logS: -7.77023  SlogP: 6.23368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445471  Sterimol/B1: 2.27082  Sterimol/B2: 4.21079  Sterimol/B3: 4.35993
  Sterimol/B4: 7.77061  Sterimol/L: 22.9018 
 
 Surface and Volume Properties
  Accessible surface: 777.632  Positive charged surface: 385.818  Negative charged surface: 391.813  Volume: 457.25
  Hydrophobic surface: 678.143  Hydrophilic surface: 99.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.