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ENAMINE-ZINC02660356

 MMsINC code: MMs01281745
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/OCC(=O)NCCC=1CCCCC=1)CCC
InChI:   InChI=1/C21H27N3O3/c1-2-14-24-18-11-7-6-10-17(18)20(21(24)26)23-27-15-19(25)22-13-12-16-8-4-3-5-9-16/h6-8,10-11H,2-5,9,12-15H2,1H3,(H,22,25)/b23-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.83118  SlogP: 3.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235414  Sterimol/B1: 2.11055  Sterimol/B2: 3.27897  Sterimol/B3: 3.99187
  Sterimol/B4: 9.63523  Sterimol/L: 20.9118 
 
 Surface and Volume Properties
  Accessible surface: 704.474  Positive charged surface: 498.862  Negative charged surface: 205.611  Volume: 372.875
  Hydrophobic surface: 563.52  Hydrophilic surface: 140.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.