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CHEMDIV-ZINC04927217

 MMsINC code: MMs00968768
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H27N3O3/c1-3-27-19-10-9-16(15-20(19)28-4-2)13-14-23-22(26)12-11-21-24-17-7-5-6-8-18(17)25-21/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.31047  SlogP: 3.65174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231678  Sterimol/B1: 2.49035  Sterimol/B2: 2.85905  Sterimol/B3: 4.15429
  Sterimol/B4: 8.55596  Sterimol/L: 23.4435 
 
 Surface and Volume Properties
  Accessible surface: 748.118  Positive charged surface: 523.354  Negative charged surface: 224.765  Volume: 383.375
  Hydrophobic surface: 598.939  Hydrophilic surface: 149.179
 
 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.