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ASINEX-ZINC04240707

 MMsINC code: MMs00321245
Type: Neutral
Formula: C26H34N2O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C(C)C)C1CCCC1
InChI:   InChI=1/C26H34N2O3/c1-18(2)19-13-15-20(16-14-19)24(25(29)27-21-8-3-4-9-21)28(22-10-5-6-11-22)26(30)23-12-7-17-31-23/h7,12-18,21-22,24H,3-6,8-11H2,1-2H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -6.53326  SlogP: 5.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172835  Sterimol/B1: 2.53697  Sterimol/B2: 2.81719  Sterimol/B3: 5.81282
  Sterimol/B4: 12.3232  Sterimol/L: 14.8748 
 
 Surface and Volume Properties
  Accessible surface: 681.604  Positive charged surface: 469.118  Negative charged surface: 212.486  Volume: 424
  Hydrophobic surface: 594.54  Hydrophilic surface: 87.064
 
 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.