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PUBCHEM-ZINC05917378

 MMsINC code: MMs03442989
Type: Neutral
Formula: C18H34N2O2
SMILES:   O=C(N1CC(N(CC1C)C(=O)C(CC)CC)C)C(CC)CC
InChI:   InChI=1/C18H34N2O2/c1-7-15(8-2)17(21)19-11-14(6)20(12-13(19)5)18(22)16(9-3)10-4/h13-16H,7-12H2,1-6H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.482 g/mol  logS: -3.40964  SlogP: 3.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119613  Sterimol/B1: 2.49595  Sterimol/B2: 2.9078  Sterimol/B3: 5.65822
  Sterimol/B4: 5.96268  Sterimol/L: 16.2881 
 
 Surface and Volume Properties
  Accessible surface: 567.337  Positive charged surface: 407.301  Negative charged surface: 160.036  Volume: 337.375
  Hydrophobic surface: 427.475  Hydrophilic surface: 139.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.