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IFLAB-ZINC04941340

 MMsINC code: MMs02068548
Type: Neutral
Formula: C19H26N2O4
SMILES:   O1C(COC12CCCCC2)CNC(=O)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C19H26N2O4/c1-13-6-7-16(14(2)10-13)21-18(23)17(22)20-11-15-12-24-19(25-15)8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11-12H2,1-2H3,(H,20,22)(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -4.35515  SlogP: 2.43394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662979  Sterimol/B1: 2.84115  Sterimol/B2: 3.20914  Sterimol/B3: 4.58947
  Sterimol/B4: 6.86838  Sterimol/L: 17.6516 
 
 Surface and Volume Properties
  Accessible surface: 644.623  Positive charged surface: 450.001  Negative charged surface: 194.622  Volume: 341.125
  Hydrophobic surface: 548.161  Hydrophilic surface: 96.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.