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IBS-ZINC00547046

MMsINC code: MMs01752790

Type: Neutral
Formula: C18H18N2O3
SMILES:   O(C)c1ccc(cc1)C1N(N=C(C1)c1ccccc1O)C(=O)C
InChI:   InChI=1/C18H18N2O3/c1-12(21)20-17(13-7-9-14(23-2)10-8-13)11-16(19-20)15-5-3-4-6-18(15)22/h3-10,17,22H,11H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -3.45751  SlogP: 3.1939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163987  Sterimol/B1: 2.47643  Sterimol/B2: 3.44777  Sterimol/B3: 4.83231
  Sterimol/B4: 8.7188  Sterimol/L: 15.6707 
 
 Surface and Volume Properties
  Accessible surface: 559.424  Positive charged surface: 368.064  Negative charged surface: 191.36  Volume: 298.75
  Hydrophobic surface: 474.358  Hydrophilic surface: 85.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.