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ENAMINE-ZINC05798070

 MMsINC code: MMs01640366
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C1N(CC(=O)NCC(C)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H27N3O3/c1-12(2)10-20-16(23)11-22-17(24)19(5,21-18(22)25)15-8-6-14(7-9-15)13(3)4/h6-9,12-13H,10-11H2,1-5H3,(H,20,23)(H,21,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -4.53728  SlogP: 2.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052803  Sterimol/B1: 2.53357  Sterimol/B2: 3.9886  Sterimol/B3: 5.13155
  Sterimol/B4: 5.44964  Sterimol/L: 19.787 
 
 Surface and Volume Properties
  Accessible surface: 639.426  Positive charged surface: 426.209  Negative charged surface: 213.217  Volume: 347.75
  Hydrophobic surface: 420.598  Hydrophilic surface: 218.828
 
 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.