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PUBCHEM-ZINC02772249

 MMsINC code: MMs02921669
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C(NCCCC)N1C(CCCC1C)C
InChI:   InChI=1/C12H24N2O/c1-4-5-9-13-12(15)14-10(2)7-6-8-11(14)3/h10-11H,4-9H2,1-3H3,(H,13,15)/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -1.95111  SlogP: 2.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684001  Sterimol/B1: 2.7136  Sterimol/B2: 3.68891  Sterimol/B3: 3.97672
  Sterimol/B4: 4.86215  Sterimol/L: 14.1487 
 
 Surface and Volume Properties
  Accessible surface: 458.88  Positive charged surface: 362.325  Negative charged surface: 96.5552  Volume: 233.625
  Hydrophobic surface: 379.444  Hydrophilic surface: 79.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.