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ASINEX-ZINC04133374

 MMsINC code: MMs00309053
Type: Neutral
Formula: C20H25N3O5
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(CCO)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H25N3O5/c24-7-6-23(20(26)21-15-4-2-1-3-5-15)11-14-8-13-9-17-18(28-12-27-17)10-16(13)22-19(14)25/h8-10,15,24H,1-7,11-12H2,(H,21,26)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.35628  SlogP: 2.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062478  Sterimol/B1: 2.63906  Sterimol/B2: 4.49025  Sterimol/B3: 5.46485
  Sterimol/B4: 6.10261  Sterimol/L: 17.1396 
 
 Surface and Volume Properties
  Accessible surface: 632.348  Positive charged surface: 481.195  Negative charged surface: 151.153  Volume: 358.125
  Hydrophobic surface: 461.528  Hydrophilic surface: 170.82
 
 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.