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CHEMBRIDGE-ZINC04989871

 MMsINC code: MMs00822155
Type: Neutral
Formula: C17H21NO
SMILES:   O(CCN1CCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H21NO/c1-4-10-18(11-5-1)12-13-19-17-9-8-15-6-2-3-7-16(15)14-17/h2-3,6-9,14H,1,4-5,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.96518  SlogP: 3.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817472  Sterimol/B1: 3.59854  Sterimol/B2: 3.7201  Sterimol/B3: 4.3059
  Sterimol/B4: 4.52131  Sterimol/L: 15.7186 
 
 Surface and Volume Properties
  Accessible surface: 525.349  Positive charged surface: 362.057  Negative charged surface: 152.22  Volume: 271.5
  Hydrophobic surface: 520.455  Hydrophilic surface: 4.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00822156
CHEMBRIDGE-ZINC04989871