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ASINEX-ZINC00825016

 MMsINC code: MMs00182535
Type: Neutral
Formula: C21H22N2O3
SMILES:   O1CCCC1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C21H22N2O3/c24-20(17-10-5-2-6-11-17)23-19(14-16-8-3-1-4-9-16)21(25)22-15-18-12-7-13-26-18/h1-6,8-11,14,18H,7,12-13,15H2,(H,22,25)(H,23,24)/b19-14+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.73787  SlogP: 2.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916396  Sterimol/B1: 2.43959  Sterimol/B2: 3.42512  Sterimol/B3: 4.09995
  Sterimol/B4: 10.0012  Sterimol/L: 15.5721 
 
 Surface and Volume Properties
  Accessible surface: 634.976  Positive charged surface: 405.853  Negative charged surface: 229.123  Volume: 344.25
  Hydrophobic surface: 569.106  Hydrophilic surface: 65.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.