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ENAMINE-ZINC03499869

 MMsINC code: MMs01476212
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C20H25N3O3/c1-14-19(15(2)23(22-14)12-16-8-4-3-5-9-16)20(25)26-13-18(24)21-17-10-6-7-11-17/h3-5,8-9,17H,6-7,10-13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=77.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.61983  SlogP: 3.03024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377429  Sterimol/B1: 2.22684  Sterimol/B2: 3.34257  Sterimol/B3: 4.27687
  Sterimol/B4: 7.47023  Sterimol/L: 20.0949 
 
 Surface and Volume Properties
  Accessible surface: 669.135  Positive charged surface: 436.961  Negative charged surface: 232.174  Volume: 355.75
  Hydrophobic surface: 566.655  Hydrophilic surface: 102.48
 
 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.