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PUBCHEM-ZINC06200152

 MMsINC code: MMs03607576
Type: Neutral
Formula: C19H19NO
SMILES:   O(C)c1ccc2c(cccc2)c1CNCc1ccccc1
InChI:   InChI=1/C19H19NO/c1-21-19-12-11-16-9-5-6-10-17(16)18(19)14-20-13-15-7-3-2-4-8-15/h2-12,20H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.367 g/mol  logS: -4.82154  SlogP: 4.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995266  Sterimol/B1: 2.30186  Sterimol/B2: 3.45156  Sterimol/B3: 3.58198
  Sterimol/B4: 9.57851  Sterimol/L: 14.2794 
 
 Surface and Volume Properties
  Accessible surface: 547.402  Positive charged surface: 344.306  Negative charged surface: 192.276  Volume: 293.875
  Hydrophobic surface: 524.653  Hydrophilic surface: 22.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03607577
PUBCHEM-ZINC06200152