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PUBCHEM-ZINC02738217

 MMsINC code: MMs02913999
Type: Neutral
Formula: C19H26N2O2
SMILES:   o1nc(CC)c(C(=O)Nc2c(cccc2C(C)C)C(C)C)c1C
InChI:   InChI=1/C19H26N2O2/c1-7-16-17(13(6)23-21-16)19(22)20-18-14(11(2)3)9-8-10-15(18)12(4)5/h8-12H,7H2,1-6H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.429 g/mol  logS: -5.21159  SlogP: 5.04449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236607  Sterimol/B1: 2.1551  Sterimol/B2: 5.55472  Sterimol/B3: 6.12497
  Sterimol/B4: 6.2681  Sterimol/L: 12.499 
 
 Surface and Volume Properties
  Accessible surface: 555.272  Positive charged surface: 338.294  Negative charged surface: 216.978  Volume: 331.75
  Hydrophobic surface: 422.766  Hydrophilic surface: 132.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.