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CHEMDIV-ZINC06838416

 MMsINC code: MMs01045262
Type: Neutral
Formula: C14H18N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)NC(CC)C
InChI:   InChI=1/C14H18N2O2/c1-4-10(3)15-14(17)8-12-11-7-9(2)5-6-13(11)18-16-12/h5-7,10H,4,8H2,1-3H3,(H,15,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.31 g/mol  logS: -3.56854  SlogP: 2.59339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059135  Sterimol/B1: 3.05068  Sterimol/B2: 3.23311  Sterimol/B3: 3.90234
  Sterimol/B4: 5.23952  Sterimol/L: 14.8739 
 
 Surface and Volume Properties
  Accessible surface: 500.1  Positive charged surface: 313.573  Negative charged surface: 183.097  Volume: 251.125
  Hydrophobic surface: 399.945  Hydrophilic surface: 100.155
 
 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.