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PUBCHEM-ZINC05284621

 MMsINC code: MMs03232563
Type: Neutral
Formula: C19H27N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C#N
InChI:   InChI=1/C19H27N3O3/c1-13(2)10-16(11-20)21-18(23)17(14(3)4)22-19(24)25-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10,12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -4.44794  SlogP: 3.25828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690743  Sterimol/B1: 2.38249  Sterimol/B2: 3.54279  Sterimol/B3: 4.42175
  Sterimol/B4: 8.78181  Sterimol/L: 17.7588 
 
 Surface and Volume Properties
  Accessible surface: 662.604  Positive charged surface: 404.968  Negative charged surface: 257.636  Volume: 354
  Hydrophobic surface: 445.571  Hydrophilic surface: 217.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.