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ASINEX-ZINC00880464

 MMsINC code: MMs00205676
Type: Neutral
Formula: C21H27N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCO)C(=O)NC3CCCCC3)C(=O)Nc1c2
InChI:   InChI=1/C21H27N3O5/c25-7-6-24(21(27)22-16-4-2-1-3-5-16)13-15-10-14-11-18-19(29-9-8-28-18)12-17(14)23-20(15)26/h10-12,16,25H,1-9,13H2,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -3.65078  SlogP: 2.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598046  Sterimol/B1: 2.58727  Sterimol/B2: 4.43138  Sterimol/B3: 4.89391
  Sterimol/B4: 6.88057  Sterimol/L: 17.5929 
 
 Surface and Volume Properties
  Accessible surface: 659.842  Positive charged surface: 518.835  Negative charged surface: 141.007  Volume: 377.75
  Hydrophobic surface: 522.614  Hydrophilic surface: 137.228
 
 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.