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ASINEX-ZINC00834743

 MMsINC code: MMs00186350
Type: Neutral
Formula: C22H18N2O3
SMILES:   O1CCN(CC1)c1ccc(N2C(=O)c3c4c(cccc4ccc3)C2=O)cc1
InChI:   InChI=1/C22H18N2O3/c25-21-18-5-1-3-15-4-2-6-19(20(15)18)22(26)24(21)17-9-7-16(8-10-17)23-11-13-27-14-12-23/h1-10H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -5.85536  SlogP: 3.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495274  Sterimol/B1: 2.43232  Sterimol/B2: 3.0267  Sterimol/B3: 4.23851
  Sterimol/B4: 7.24066  Sterimol/L: 17.4852 
 
 Surface and Volume Properties
  Accessible surface: 580.471  Positive charged surface: 367.444  Negative charged surface: 203.603  Volume: 334.875
  Hydrophobic surface: 495.208  Hydrophilic surface: 85.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.