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ASINEX-ZINC04240738

 MMsINC code: MMs00321261
Type: Neutral
Formula: C26H28N2O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C26H28N2O3/c1-19-13-15-21(16-14-19)24(25(29)27-22-10-5-6-11-22)28(18-20-8-3-2-4-9-20)26(30)23-12-7-17-31-23/h2-4,7-9,12-17,22,24H,5-6,10-11,18H2,1H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.3148  SlogP: 5.39242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459321  Sterimol/B1: 2.17366  Sterimol/B2: 5.07383  Sterimol/B3: 7.67807
  Sterimol/B4: 9.27862  Sterimol/L: 14.4347 
 
 Surface and Volume Properties
  Accessible surface: 650.415  Positive charged surface: 412.33  Negative charged surface: 238.085  Volume: 412.25
  Hydrophobic surface: 597.818  Hydrophilic surface: 52.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.