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ENAMINE-ZINC04477229

 MMsINC code: MMs01540409
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C20H27N3O3/c1-3-20(15-10-5-4-6-11-15)18(25)23(19(26)22-20)13-17(24)21-16-12-8-7-9-14(16)2/h4-6,10-11,14,16H,3,7-9,12-13H2,1-2H3,(H,21,24)(H,22,26)/t14-,16+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.17685  SlogP: 2.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112553  Sterimol/B1: 2.29652  Sterimol/B2: 2.48703  Sterimol/B3: 6.18681
  Sterimol/B4: 6.32065  Sterimol/L: 16.7425 
 
 Surface and Volume Properties
  Accessible surface: 613.401  Positive charged surface: 395.222  Negative charged surface: 218.179  Volume: 350.625
  Hydrophobic surface: 475.06  Hydrophilic surface: 138.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.