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NCID-ZINC01723150

 MMsINC code: MMs02347461
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)=55.4259 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: 0.137904  Sterimol/B1: 2.12664  Sterimol/B2: 3.47084  Sterimol/B3: 3.86651
  Sterimol/B4: 5.14119  Sterimol/L: 14.219 
 
 Surface and Volume Properties
  Accessible surface: 469.638  Positive charged surface: 264.074  Negative charged surface: 205.565  Volume: 240
  Hydrophobic surface: 389.998  Hydrophilic surface: 79.64
 
 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


MMs02347462
NCID-ZINC01723150