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PUBCHEM-ZINC04976401

 MMsINC code: MMs03187031
Type: Neutral
Formula: C17H21NO
SMILES:   OC(C(NCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-13-18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.21972  SlogP: 3.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187597  Sterimol/B1: 2.41115  Sterimol/B2: 2.91151  Sterimol/B3: 4.316
  Sterimol/B4: 8.54145  Sterimol/L: 14.2329 
 
 Surface and Volume Properties
  Accessible surface: 513.13  Positive charged surface: 322.903  Negative charged surface: 190.227  Volume: 278.375
  Hydrophobic surface: 459.763  Hydrophilic surface: 53.367
 
 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


MMs03187032
PUBCHEM-ZINC04976401