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PUBCHEM-ZINC04533775

 MMsINC code: MMs03130775
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.62512  SlogP: 1.77817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641002  Sterimol/B1: 2.63858  Sterimol/B2: 3.1075  Sterimol/B3: 3.18926
  Sterimol/B4: 9.0876  Sterimol/L: 14.2581 
 
 Surface and Volume Properties
  Accessible surface: 527.672  Positive charged surface: 338.009  Negative charged surface: 185.393  Volume: 268.625
  Hydrophobic surface: 396.814  Hydrophilic surface: 130.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.