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ASINEX-ZINC04861251

 MMsINC code: MMs00387945
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1Nc2c(C=C1CN(CCOC)C(=O)Nc1ccc(cc1)C)cc(cc2C)C
InChI:   InChI=1/C23H27N3O3/c1-15-5-7-20(8-6-15)24-23(28)26(9-10-29-4)14-19-13-18-12-16(2)11-17(3)21(18)25-22(19)27/h5-8,11-13H,9-10,14H2,1-4H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.20739  SlogP: 4.12786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783351  Sterimol/B1: 2.6773  Sterimol/B2: 3.94041  Sterimol/B3: 3.96117
  Sterimol/B4: 10.6792  Sterimol/L: 18.7779 
 
 Surface and Volume Properties
  Accessible surface: 701.372  Positive charged surface: 488.96  Negative charged surface: 212.411  Volume: 391.375
  Hydrophobic surface: 632.825  Hydrophilic surface: 68.547
 
 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: 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.