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ASINEX-ZINC01359652

 MMsINC code: MMs00245742
Type: Neutral
Formula: C27H32N2O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)C1CCCCC1)CCc1ccccc1)cc(cc2C)C
InChI:   InChI=1/C27H32N2O2/c1-19-15-20(2)25-23(16-19)17-24(26(30)28-25)18-29(14-13-21-9-5-3-6-10-21)27(31)22-11-7-4-8-12-22/h3,5-6,9-10,15-17,22H,4,7-8,11-14,18H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.60964  SlogP: 5.29051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875027  Sterimol/B1: 4.17028  Sterimol/B2: 4.26821  Sterimol/B3: 4.67266
  Sterimol/B4: 8.37911  Sterimol/L: 17.6912 
 
 Surface and Volume Properties
  Accessible surface: 708.431  Positive charged surface: 463.79  Negative charged surface: 244.641  Volume: 429.375
  Hydrophobic surface: 641.303  Hydrophilic surface: 67.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.