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AURORAFEINCHEMIE-ZINC00534334

MMsINC code: MMs00447362

Type: Ionized
Formula: C18H19N2O3-
SMILES:   O=C([O-])C(NC(=O)Nc1ccc(cc1)CC)Cc1ccccc1
InChI:   InChI=1/C18H20N2O3/c1-2-13-8-10-15(11-9-13)19-18(23)20-16(17(21)22)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.361 g/mol  logS: -4.50299  SlogP: 1.73164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791747  Sterimol/B1: 2.48729  Sterimol/B2: 4.68134  Sterimol/B3: 5.61838
  Sterimol/B4: 5.87328  Sterimol/L: 15.9849 
 
 Surface and Volume Properties
  Accessible surface: 568.274  Positive charged surface: 336.52  Negative charged surface: 231.753  Volume: 308.25
  Hydrophobic surface: 421.976  Hydrophilic surface: 146.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00447361
AURORAFEINCHEMIE-ZINC00534334