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IBS-ZINC00489234

MMsINC code: MMs01737754

Type: Neutral
Formula: C16H18N2O3
SMILES:   O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)C)C
InChI:   InChI=1/C16H18N2O3/c1-9-15-12(11-6-4-5-7-13(11)17-15)8-14(16(20)21-3)18(9)10(2)19/h4-7,9,14,17H,8H2,1-3H3/t9-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=178.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.79445  SlogP: 2.27057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503362  Sterimol/B1: 2.10066  Sterimol/B2: 2.62967  Sterimol/B3: 3.37742
  Sterimol/B4: 7.48593  Sterimol/L: 14.9252 
 
 Surface and Volume Properties
  Accessible surface: 492.231  Positive charged surface: 326.708  Negative charged surface: 159.73  Volume: 269.75
  Hydrophobic surface: 399.445  Hydrophilic surface: 92.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.