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NCID-ZINC01723152

 MMsINC code: MMs02347464
Type: Neutral
Formula: C15H17NO
SMILES:   OC(CC(N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H17NO/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15,17H,11,16H2/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -2.81693  SlogP: 3.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134866  Sterimol/B1: 2.53209  Sterimol/B2: 3.25155  Sterimol/B3: 4.62245
  Sterimol/B4: 4.63199  Sterimol/L: 14.1859 
 
 Surface and Volume Properties
  Accessible surface: 465.867  Positive charged surface: 267.906  Negative charged surface: 197.961  Volume: 240.375
  Hydrophobic surface: 398.906  Hydrophilic surface: 66.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02347465
NCID-ZINC01723152