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ASINEX-ZINC04231263

 MMsINC code: MMs00320812
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1ccccc1NC(=O)N(CC1=Cc2cc(ccc2NC1=O)CC)CCCO
InChI:   InChI=1/C23H27N3O4/c1-3-16-9-10-19-17(13-16)14-18(22(28)24-19)15-26(11-6-12-27)23(29)25-20-7-4-5-8-21(20)30-2/h4-5,7-10,13-14,27H,3,6,11-12,15H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.99519  SlogP: 3.50957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519869  Sterimol/B1: 2.47924  Sterimol/B2: 4.41021  Sterimol/B3: 4.8419
  Sterimol/B4: 8.75342  Sterimol/L: 17.3608 
 
 Surface and Volume Properties
  Accessible surface: 706.217  Positive charged surface: 496.69  Negative charged surface: 209.527  Volume: 400.125
  Hydrophobic surface: 544.062  Hydrophilic surface: 162.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.