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CHEMBRIDGE-ZINC00186766

 MMsINC code: MMs00594047
Type: Neutral
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)=90.2501 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: 0.10946  Sterimol/B1: 2.55508  Sterimol/B2: 3.25885  Sterimol/B3: 4.04253
  Sterimol/B4: 8.38552  Sterimol/L: 14.2927 
 
 Surface and Volume Properties
  Accessible surface: 533.097  Positive charged surface: 344.374  Negative charged surface: 188.723  Volume: 296.25
  Hydrophobic surface: 471.933  Hydrophilic surface: 61.164
 
 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


MMs00594048
CHEMBRIDGE-ZINC00186766