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CHEMDIV-ZINC06839345

 MMsINC code: MMs01045297
Type: Neutral
Formula: C18H18N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(C)c1ccccc1C
InChI:   InChI=1/C18H18N2O2/c1-12-8-9-17-14(10-12)15(19-22-17)11-18(21)20(3)16-7-5-4-6-13(16)2/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.59069  SlogP: 3.65011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132931  Sterimol/B1: 2.21437  Sterimol/B2: 3.77517  Sterimol/B3: 4.0982
  Sterimol/B4: 7.27544  Sterimol/L: 14.5867 
 
 Surface and Volume Properties
  Accessible surface: 539.924  Positive charged surface: 316.334  Negative charged surface: 219.651  Volume: 294.375
  Hydrophobic surface: 494.643  Hydrophilic surface: 45.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.