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NCID-ZINC01665767

 MMsINC code: MMs02301907
Type: Neutral
Formula: C17H21NO2
SMILES:   OCCN(C(c1ccccc1)c1ccccc1)CCO
InChI:   InChI=1/C17H21NO2/c19-13-11-18(12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -2.61915  SlogP: 2.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.394112  Sterimol/B1: 2.52653  Sterimol/B2: 3.86034  Sterimol/B3: 4.37712
  Sterimol/B4: 9.27007  Sterimol/L: 12.2761 
 
 Surface and Volume Properties
  Accessible surface: 508.084  Positive charged surface: 356.029  Negative charged surface: 152.054  Volume: 281
  Hydrophobic surface: 428.808  Hydrophilic surface: 79.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02301908
NCID-ZINC01665767