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ASINEX-ZINC04867246

 MMsINC code: MMs00390282
Type: Neutral
Formula: C25H18ClNO2
SMILES:   ClC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(Cc1ccccc1)C3=O
InChI:   InChI=1/C25H18ClNO2/c26-25-18-12-6-4-10-16(18)20(17-11-5-7-13-19(17)25)21-22(25)24(29)27(23(21)28)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2/t20-,21-,22+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -5.95604  SlogP: 5.0072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233124  Sterimol/B1: 3.25647  Sterimol/B2: 4.0832  Sterimol/B3: 5.10936
  Sterimol/B4: 5.7407  Sterimol/L: 14.3002 
 
 Surface and Volume Properties
  Accessible surface: 544.169  Positive charged surface: 312.033  Negative charged surface: 232.136  Volume: 364.25
  Hydrophobic surface: 443.448  Hydrophilic surface: 100.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.