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ASINEX-ZINC04240687

 MMsINC code: MMs00321237
Type: Neutral
Formula: C24H32N2O5
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(OC)cc1)CCCOCC
InChI:   InChI=1/C24H32N2O5/c1-3-30-16-7-15-26(24(28)21-10-6-17-31-21)22(18-11-13-20(29-2)14-12-18)23(27)25-19-8-4-5-9-19/h6,10-14,17,19,22H,3-5,7-9,15-16H2,1-2H3,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -4.79498  SlogP: 4.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181665  Sterimol/B1: 2.74908  Sterimol/B2: 6.13745  Sterimol/B3: 6.25713
  Sterimol/B4: 8.76402  Sterimol/L: 17.1163 
 
 Surface and Volume Properties
  Accessible surface: 750.267  Positive charged surface: 532.088  Negative charged surface: 218.179  Volume: 428.375
  Hydrophobic surface: 656.985  Hydrophilic surface: 93.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.