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APOLLO-ZINC00133425

 MMsINC code: MMs00043390
Type: Neutral
Formula: C16H17NO
SMILES:   OC1CN(C1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.318 g/mol  logS: -2.97053  SlogP: 2.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319466  Sterimol/B1: 3.24914  Sterimol/B2: 3.52509  Sterimol/B3: 4.15269
  Sterimol/B4: 7.50842  Sterimol/L: 11.6061 
 
 Surface and Volume Properties
  Accessible surface: 470.32  Positive charged surface: 235.96  Negative charged surface: 158.807  Volume: 251.25
  Hydrophobic surface: 396.735  Hydrophilic surface: 73.585
 
 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


MMs00043391
APOLLO-ZINC00133425