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ENAMINE-ZINC03241297

 MMsINC code: MMs01324941
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C22H28N2O3/c1-5-18-16(4)21(17-11-6-7-12-19(17)23-18)22(26)27-13-20(25)24-14(2)9-8-10-15(24)3/h6-7,11-12,14-15H,5,8-10,13H2,1-4H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.50593  SlogP: 4.05189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100832  Sterimol/B1: 2.40547  Sterimol/B2: 3.67992  Sterimol/B3: 5.37466
  Sterimol/B4: 8.9904  Sterimol/L: 16.4543 
 
 Surface and Volume Properties
  Accessible surface: 653.279  Positive charged surface: 418.929  Negative charged surface: 229.171  Volume: 369.625
  Hydrophobic surface: 530.375  Hydrophilic surface: 122.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.