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ENAMINE-ZINC06552991

 MMsINC code: MMs01672779
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0973 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: 0.0902355  Sterimol/B1: 1.969  Sterimol/B2: 3.67039  Sterimol/B3: 4.21522
  Sterimol/B4: 8.96526  Sterimol/L: 15.4808 
 
 Surface and Volume Properties
  Accessible surface: 619.473  Positive charged surface: 411.342  Negative charged surface: 208.13  Volume: 352.375
  Hydrophobic surface: 488.853  Hydrophilic surface: 130.62
 
 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.