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NCID-ZINC01729822

 MMsINC code: MMs02352953
Type: Neutral
Formula: C17H17NO2
SMILES:   Oc1cc2CC3N(C(Cc4cc(O)ccc34)c2cc1)C
InChI:   InChI=1/C17H17NO2/c1-18-16-9-11-7-13(20)3-5-15(11)17(18)8-10-6-12(19)2-4-14(10)16/h2-7,16-17,19-20H,8-9H2,1H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -2.66807  SlogP: 3.11514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388522  Sterimol/B1: 2.332  Sterimol/B2: 3.87058  Sterimol/B3: 4.14233
  Sterimol/B4: 8.01359  Sterimol/L: 12.1013 
 
 Surface and Volume Properties
  Accessible surface: 464.192  Positive charged surface: 321.828  Negative charged surface: 142.364  Volume: 259.125
  Hydrophobic surface: 356.499  Hydrophilic surface: 107.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02352954
NCID-ZINC01729822