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CHEMBRIDGE-ZINC00186766

 MMsINC code: MMs00594048
Type: Tautomer
Formula: C19H21NO
SMILES:   Oc1ccc(cc1)\C=N/CC1(CCCC1)c1ccccc1
InChI:   InChI=1/C19H21NO/c21-18-10-8-16(9-11-18)14-20-15-19(12-4-5-13-19)17-6-2-1-3-7-17/h1-3,6-11,14,21H,4-5,12-13,15H2/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -4.28512  SlogP: 4.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136602  Sterimol/B1: 2.61822  Sterimol/B2: 3.55452  Sterimol/B3: 4.4233
  Sterimol/B4: 7.98414  Sterimol/L: 14.9941 
 
 Surface and Volume Properties
  Accessible surface: 534.138  Positive charged surface: 339.669  Negative charged surface: 194.469  Volume: 293.125
  Hydrophobic surface: 465.309  Hydrophilic surface: 68.829
 
 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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Parent related molecule:


MMs00594047
CHEMBRIDGE-ZINC00186766