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PUBCHEM-ZINC05443991

 MMsINC code: MMs03270551
Type: Neutral
Formula: C16H24N2O3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCCN1CCCCC1
InChI:   InChI=1/C16H24N2O3/c19-15(17-6-9-18-7-2-1-3-8-18)13-11-4-5-12(10-11)14(13)16(20)21/h4-5,11-14H,1-3,6-10H2,(H,17,19)(H,20,21)/t11-,12+,13+,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -0.75563  SlogP: 1.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631642  Sterimol/B1: 3.10952  Sterimol/B2: 3.69898  Sterimol/B3: 3.97661
  Sterimol/B4: 5.22041  Sterimol/L: 16.359 
 
 Surface and Volume Properties
  Accessible surface: 548.77  Positive charged surface: 422.083  Negative charged surface: 126.686  Volume: 289.25
  Hydrophobic surface: 409.715  Hydrophilic surface: 139.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.