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ASINEX-ZINC04133377

 MMsINC code: MMs00309056
Type: Neutral
Formula: C22H29N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCCO)C(=O)NC3CCCCC3)C(=O)Nc1c2
InChI:   InChI=1/C22H29N3O5/c26-8-4-7-25(22(28)23-17-5-2-1-3-6-17)14-16-11-15-12-19-20(30-10-9-29-19)13-18(15)24-21(16)27/h11-13,17,26H,1-10,14H2,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.49 g/mol  logS: -3.85255  SlogP: 2.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644352  Sterimol/B1: 2.73974  Sterimol/B2: 4.58824  Sterimol/B3: 5.79027
  Sterimol/B4: 7.42461  Sterimol/L: 17.4364 
 
 Surface and Volume Properties
  Accessible surface: 697.077  Positive charged surface: 535.314  Negative charged surface: 161.764  Volume: 392.5
  Hydrophobic surface: 541.357  Hydrophilic surface: 155.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.