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CHEMDIV-ZINC03894174

 MMsINC code: MMs00917273
Type: Neutral
Formula: C18H23NO
SMILES:   Oc1c2c(nc3c1cccc3)C(CCC2)CCCCC
InChI:   InChI=1/C18H23NO/c1-2-3-4-8-13-9-7-11-15-17(13)19-16-12-6-5-10-14(16)18(15)20/h5-6,10,12-13H,2-4,7-9,11H2,1H3,(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.96293  SlogP: 4.94057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348452  Sterimol/B1: 2.57051  Sterimol/B2: 3.4487  Sterimol/B3: 4.36712
  Sterimol/B4: 7.18851  Sterimol/L: 16.1354 
 
 Surface and Volume Properties
  Accessible surface: 539.305  Positive charged surface: 383.523  Negative charged surface: 150.603  Volume: 286.625
  Hydrophobic surface: 466.854  Hydrophilic surface: 72.451
 
 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.