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PUBCHEM-ZINC04531486

 MMsINC code: MMs03129925
Type: Neutral
Formula: C27H21Cl3N4O3
SMILES:   Clc1cc(Cl)ccc1C(=O)N\C(=C/c1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1)\C
(=O)NCCO
InChI:   InChI=1/C27H21Cl3N4O3/c28-19-8-6-17(7-9-19)25-18(16-34(33-25)21-4-2-1-3-5-21)14-24(27(37)31-12-13-35)32-26(36)22-11-10-20(29)15-23(22)30/h1-11,14-16,35H,12-13H2,(H,31,37)(H,32,36)/b24-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.849 g/mol  logS: -8.59227  SlogP: 5.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478064  Sterimol/B1: 3.19262  Sterimol/B2: 4.00196  Sterimol/B3: 4.34079
  Sterimol/B4: 9.62984  Sterimol/L: 17.3246 
 
 Surface and Volume Properties
  Accessible surface: 799.698  Positive charged surface: 361.092  Negative charged surface: 438.606  Volume: 482.5
  Hydrophobic surface: 676.743  Hydrophilic surface: 122.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.