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ENAMINE-ZINC06552992

 MMsINC code: MMs01672780
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCCC2)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C20H27N3O3/c1-2-20(15-10-6-5-7-11-15)18(25)23(19(26)22-20)14-17(24)21-16-12-8-3-4-9-13-16/h5-7,10-11,16H,2-4,8-9,12-14H2,1H3,(H,21,24)(H,22,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.4903  SlogP: 2.9942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759578  Sterimol/B1: 2.5193  Sterimol/B2: 3.85231  Sterimol/B3: 4.45702
  Sterimol/B4: 6.35015  Sterimol/L: 18.3018 
 
 Surface and Volume Properties
  Accessible surface: 614.378  Positive charged surface: 405.726  Negative charged surface: 208.651  Volume: 352.375
  Hydrophobic surface: 486.924  Hydrophilic surface: 127.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.