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ENAMINE-ZINC02721366

 MMsINC code: MMs01286331
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(CC(=O)NC(C)c1nc2c(n1CCCCC)cccc2)c1ccccc1
InChI:   InChI=1/C22H27N3O2/c1-3-4-10-15-25-20-14-9-8-13-19(20)24-22(25)17(2)23-21(26)16-27-18-11-6-5-7-12-18/h5-9,11-14,17H,3-4,10,15-16H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.40789  SlogP: 4.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047875  Sterimol/B1: 2.13858  Sterimol/B2: 3.04751  Sterimol/B3: 4.68564
  Sterimol/B4: 11.6987  Sterimol/L: 18.8181 
 
 Surface and Volume Properties
  Accessible surface: 706.443  Positive charged surface: 446.968  Negative charged surface: 259.475  Volume: 378.375
  Hydrophobic surface: 593.736  Hydrophilic surface: 112.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.