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NANOSIN-ZINC04418848

 MMsINC code: MMs02206434
Type: Neutral
Formula: C25H19Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C25H19Cl2N3O2/c1-15-3-7-21-22(9-15)30-25(29-21)18(13-28)10-16-4-8-23(24(11-16)31-2)32-14-17-5-6-19(26)12-20(17)27/h3-12H,14H2,1-2H3,(H,29,30)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.352 g/mol  logS: -8.0818  SlogP: 7.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143836  Sterimol/B1: 2.38024  Sterimol/B2: 4.59083  Sterimol/B3: 5.52624
  Sterimol/B4: 6.22162  Sterimol/L: 24.2994 
 
 Surface and Volume Properties
  Accessible surface: 751.927  Positive charged surface: 390.188  Negative charged surface: 361.739  Volume: 420.375
  Hydrophobic surface: 653.088  Hydrophilic surface: 98.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.