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CHEMBLOCK-ZINC02489675

 MMsINC code: MMs00532011
Type: Neutral
Formula: C15H15NO
SMILES:   Oc1ccc(cc1)\C=N\CCc1ccccc1
InChI:   InChI=1/C15H15NO/c17-15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -2.95318  SlogP: 3.05377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199956  Sterimol/B1: 2.8264  Sterimol/B2: 3.00736  Sterimol/B3: 3.57937
  Sterimol/B4: 3.95753  Sterimol/L: 16.9982 
 
 Surface and Volume Properties
  Accessible surface: 491.074  Positive charged surface: 302.723  Negative charged surface: 188.351  Volume: 236.875
  Hydrophobic surface: 421.476  Hydrophilic surface: 69.598
 
 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


MMs00532012
CHEMBLOCK-ZINC02489675