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PEAKDALE-ZINC01740816

 MMsINC code: MMs02614897
Type: Neutral
Formula: C12H20N2O2
SMILES:   O(CCNC(=O)CC(n1cccc1)(C)C)C
InChI:   InChI=1/C12H20N2O2/c1-12(2,14-7-4-5-8-14)10-11(15)13-6-9-16-3/h4-5,7-8H,6,9-10H2,1-3H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -0.57366  SlogP: 1.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060855  Sterimol/B1: 2.16049  Sterimol/B2: 2.47109  Sterimol/B3: 4.69982
  Sterimol/B4: 6.3363  Sterimol/L: 15.6608 
 
 Surface and Volume Properties
  Accessible surface: 477.918  Positive charged surface: 354.668  Negative charged surface: 123.251  Volume: 235.75
  Hydrophobic surface: 383.589  Hydrophilic surface: 94.329
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.