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PUBCHEM-ZINC06730069

 MMsINC code: MMs03848938
Type: Neutral
Formula: C18H17NO
SMILES:   o1c(ccc1CNCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H17NO/c1-3-7-15(8-4-1)13-19-14-17-11-12-18(20-17)16-9-5-2-6-10-16/h1-12,19H,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.34 g/mol  logS: -5.04003  SlogP: 4.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703752  Sterimol/B1: 2.36899  Sterimol/B2: 3.24478  Sterimol/B3: 5.10935
  Sterimol/B4: 6.07707  Sterimol/L: 16.6055 
 
 Surface and Volume Properties
  Accessible surface: 550.016  Positive charged surface: 322.019  Negative charged surface: 227.997  Volume: 276.75
  Hydrophobic surface: 518.091  Hydrophilic surface: 31.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03848939
PUBCHEM-ZINC06730069