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ENAMINE-ZINC03474635

 MMsINC code: MMs01462951
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C22H28N2O3/c1-4-17-15(3)21(16-10-6-8-12-19(16)23-17)22(26)27-13-20(25)24-18-11-7-5-9-14(18)2/h6,8,10,12,14,18H,4-5,7,9,11,13H2,1-3H3,(H,24,25)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.87626  SlogP: 3.95729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584211  Sterimol/B1: 2.43992  Sterimol/B2: 2.48567  Sterimol/B3: 5.45202
  Sterimol/B4: 9.27089  Sterimol/L: 17.3992 
 
 Surface and Volume Properties
  Accessible surface: 671.424  Positive charged surface: 439.256  Negative charged surface: 226.99  Volume: 371.875
  Hydrophobic surface: 546.695  Hydrophilic surface: 124.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.