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NCID-ZINC01595504

 MMsINC code: MMs02249773
Type: Neutral
Formula: C18H19NO2
SMILES:   O(C(=O)C1CC(Nc2c1cccc2)c1ccccc1)CC
InChI:   InChI=1/C18H19NO2/c1-2-21-18(20)15-12-17(13-8-4-3-5-9-13)19-16-11-7-6-10-14(15)16/h3-11,15,17,19H,2,12H2,1H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -3.94482  SlogP: 3.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234663  Sterimol/B1: 2.67605  Sterimol/B2: 3.65516  Sterimol/B3: 5.04841
  Sterimol/B4: 7.56631  Sterimol/L: 13.8138 
 
 Surface and Volume Properties
  Accessible surface: 515.357  Positive charged surface: 328.508  Negative charged surface: 186.849  Volume: 282.875
  Hydrophobic surface: 438.425  Hydrophilic surface: 76.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.