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ENAMINE-ZINC03596828

 MMsINC code: MMs01520125
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)N(C)C2CCCCC2)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C20H27N3O3/c1-22(16-10-6-3-7-11-16)18(24)14-23-19(25)17(21-20(23)26)13-12-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,21,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.60335  SlogP: 2.33067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463115  Sterimol/B1: 2.09968  Sterimol/B2: 3.09426  Sterimol/B3: 5.1002
  Sterimol/B4: 5.45034  Sterimol/L: 20.5965 
 
 Surface and Volume Properties
  Accessible surface: 648.988  Positive charged surface: 438.829  Negative charged surface: 210.159  Volume: 356.125
  Hydrophobic surface: 522.778  Hydrophilic surface: 126.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.