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CHEMDIV-ZINC00426327

 MMsINC code: MMs00851513
Type: Neutral
Formula: C12H18N2O2
SMILES:   o1nc(c2CCCCc12)C(=O)NC(CC)C
InChI:   InChI=1/C12H18N2O2/c1-3-8(2)13-12(15)11-9-6-4-5-7-10(9)16-14-11/h8H,3-7H2,1-2H3,(H,13,15)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.27528  SlogP: 2.08164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772439  Sterimol/B1: 2.17256  Sterimol/B2: 2.472  Sterimol/B3: 4.4836
  Sterimol/B4: 5.39291  Sterimol/L: 13.8512 
 
 Surface and Volume Properties
  Accessible surface: 452.254  Positive charged surface: 320.776  Negative charged surface: 131.478  Volume: 223.25
  Hydrophobic surface: 349.261  Hydrophilic surface: 102.993
 
 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.