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PUBCHEM-ZINC02877684

 MMsINC code: MMs02951137
Type: Neutral
Formula: C25H17Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1N1C(=Nc2c(cccc2)C1=O)C(N1C(=O)c2c(cccc2)C1=O)C
C
InChI:   InChI=1/C25H17Cl2N3O3/c1-2-20(30-23(31)15-7-3-4-8-16(15)24(30)32)22-28-19-10-6-5-9-17(19)25(33)29(22)21-12-11-14(26)13-18(21)27/h3-13,20H,2H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.335 g/mol  logS: -8.25107  SlogP: 5.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184319  Sterimol/B1: 2.54322  Sterimol/B2: 4.35977  Sterimol/B3: 6.50638
  Sterimol/B4: 10.1729  Sterimol/L: 14.973 
 
 Surface and Volume Properties
  Accessible surface: 670.472  Positive charged surface: 300.925  Negative charged surface: 369.547  Volume: 412.375
  Hydrophobic surface: 579.418  Hydrophilic surface: 91.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.