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CHEMDIV-ZINC04711865

 MMsINC code: MMs00943326
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(C)C)CCCC
InChI:   InChI=1/C12H22N2O2/c1-4-5-6-14-8-10(7-11(14)15)12(16)13-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.43247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -1.31555  SlogP: 1.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629276  Sterimol/B1: 2.32626  Sterimol/B2: 3.61957  Sterimol/B3: 3.63361
  Sterimol/B4: 5.14195  Sterimol/L: 16.218 
 
 Surface and Volume Properties
  Accessible surface: 491.427  Positive charged surface: 363.421  Negative charged surface: 128.006  Volume: 241.625
  Hydrophobic surface: 353.609  Hydrophilic surface: 137.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.