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ENAMINE-ZINC03462407

 MMsINC code: MMs01457904
Type: Neutral
Formula: C17H23N3O5
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC(=O)NCC
InChI:   InChI=1/C17H23N3O5/c1-4-18-17(24)19-13(21)10-25-16(23)14(11(2)3)20-15(22)12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,20,22)(H2,18,19,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.387 g/mol  logS: -3.39824  SlogP: 0.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333466  Sterimol/B1: 3.325  Sterimol/B2: 3.36161  Sterimol/B3: 4.00715
  Sterimol/B4: 6.13941  Sterimol/L: 21.5846 
 
 Surface and Volume Properties
  Accessible surface: 645.74  Positive charged surface: 414.02  Negative charged surface: 231.72  Volume: 331.625
  Hydrophobic surface: 425.646  Hydrophilic surface: 220.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.