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PUBCHEM-ZINC02577175

 MMsINC code: MMs02903702
Type: Neutral
Formula: C29H25Cl3N4O2
SMILES:   Clc1cc(Cl)ccc1C(=O)N\C(=C\c1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1)\C
(=O)NCCCC
InChI:   InChI=1/C29H25Cl3N4O2/c1-2-3-15-33-29(38)26(34-28(37)24-14-13-22(31)17-25(24)32)16-20-18-36(23-7-5-4-6-8-23)35-27(20)19-9-11-21(30)12-10-19/h4-14,16-18H,2-3,15H2,1H3,(H,33,38)(H,34,37)/b26-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.904 g/mol  logS: -9.83901  SlogP: 7.1867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369228  Sterimol/B1: 3.34135  Sterimol/B2: 4.62164  Sterimol/B3: 9.26508
  Sterimol/B4: 9.45386  Sterimol/L: 18.8778 
 
 Surface and Volume Properties
  Accessible surface: 841.017  Positive charged surface: 374.952  Negative charged surface: 466.065  Volume: 508
  Hydrophobic surface: 735.322  Hydrophilic surface: 105.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.