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NANOSIN-ZINC00246311

 MMsINC code: MMs02191415
Type: Tautomer
Formula: C15H15NO
SMILES:   Oc1ccc(cc1)\C=N/C(C)c1ccccc1
InChI:   InChI=1/C15H15NO/c1-12(14-5-3-2-4-6-14)16-11-13-7-9-15(17)10-8-13/h2-12,17H,1H3/b16-11-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.291 g/mol  logS: -3.21892  SlogP: 3.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140966  Sterimol/B1: 2.25495  Sterimol/B2: 2.34077  Sterimol/B3: 4.9832
  Sterimol/B4: 6.61703  Sterimol/L: 12.5075 
 
 Surface and Volume Properties
  Accessible surface: 452.438  Positive charged surface: 278.224  Negative charged surface: 174.214  Volume: 234.75
  Hydrophobic surface: 353.203  Hydrophilic surface: 99.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02191414
NANOSIN-ZINC00246311