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IFLAB-ZINC04279963

 MMsINC code: MMs02035847
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(=O)C(NCCC(C)C)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C17H26N2O3/c1-4-13-5-7-14(8-6-13)19-16(20)11-15(17(21)22)18-10-9-12(2)3/h5-8,12,15,18H,4,9-11H2,1-3H3,(H,19,20)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -3.78023  SlogP: 2.66647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648548  Sterimol/B1: 2.50785  Sterimol/B2: 3.87069  Sterimol/B3: 4.48332
  Sterimol/B4: 7.58714  Sterimol/L: 16.6003 
 
 Surface and Volume Properties
  Accessible surface: 610.101  Positive charged surface: 417.811  Negative charged surface: 192.29  Volume: 316.5
  Hydrophobic surface: 420.966  Hydrophilic surface: 189.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.