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ASINEX-ZINC04413673

 MMsINC code: MMs00334458
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(CC(=O)Nc1cc(ccc1N1CCN(CC1)C(=O)C)C(OC)=O)c1cc(ccc1)C
InChI:   InChI=1/C23H27N3O5/c1-16-5-4-6-19(13-16)31-15-22(28)24-20-14-18(23(29)30-3)7-8-21(20)26-11-9-25(10-12-26)17(2)27/h4-8,13-14H,9-12,15H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.43753  SlogP: 2.46762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426638  Sterimol/B1: 3.43768  Sterimol/B2: 3.93785  Sterimol/B3: 6.40491
  Sterimol/B4: 9.62547  Sterimol/L: 18.9386 
 
 Surface and Volume Properties
  Accessible surface: 742.466  Positive charged surface: 515.871  Negative charged surface: 226.594  Volume: 407.375
  Hydrophobic surface: 611.842  Hydrophilic surface: 130.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.