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ENAMINE-ZINC04513326

 MMsINC code: MMs01544348
Type: Neutral
Formula: C20H35N3O3
SMILES:   O=C1N(CC(=O)N(CC(C)C)CC(C)C)C(=O)NC12CCC(CC2)CC
InChI:   InChI=1/C20H35N3O3/c1-6-16-7-9-20(10-8-16)18(25)23(19(26)21-20)13-17(24)22(11-14(2)3)12-15(4)5/h14-16H,6-13H2,1-5H3,(H,21,26)/t16-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.518 g/mol  logS: -4.06415  SlogP: 3.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997725  Sterimol/B1: 3.0036  Sterimol/B2: 4.7861  Sterimol/B3: 5.3844
  Sterimol/B4: 6.09527  Sterimol/L: 16.7692 
 
 Surface and Volume Properties
  Accessible surface: 645.011  Positive charged surface: 465.559  Negative charged surface: 179.452  Volume: 376
  Hydrophobic surface: 453.403  Hydrophilic surface: 191.608
 
 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.