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IBS-ZINC05032369

 MMsINC code: MMs01916266
Type: Neutral
Formula: C18H22N2O3
SMILES:   OC(=O)C1Nc2c(cc(cc2)C(=O)N(CC)CC)C2C1CC=C2
InChI:   InChI=1/C18H22N2O3/c1-3-20(4-2)17(21)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(22)23/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3,(H,22,23)/t12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -2.54308  SlogP: 2.707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938727  Sterimol/B1: 3.63698  Sterimol/B2: 3.88776  Sterimol/B3: 4.93129
  Sterimol/B4: 5.2557  Sterimol/L: 14.8955 
 
 Surface and Volume Properties
  Accessible surface: 527.42  Positive charged surface: 351.044  Negative charged surface: 176.376  Volume: 304.375
  Hydrophobic surface: 331.168  Hydrophilic surface: 196.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01916267
IBS-ZINC05032369