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NCID-ZINC01869814

 MMsINC code: MMs02375842
Type: Neutral
Formula: C15H21NO
SMILES:   O1CC2(CCN(CC2)CC)c2c(C1)cccc2
InChI:   InChI=1/C15H21NO/c1-2-16-9-7-15(8-10-16)12-17-11-13-5-3-4-6-14(13)15/h3-6H,2,7-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -2.21155  SlogP: 2.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12908  Sterimol/B1: 2.47174  Sterimol/B2: 4.12367  Sterimol/B3: 4.66227
  Sterimol/B4: 4.70124  Sterimol/L: 14.0343 
 
 Surface and Volume Properties
  Accessible surface: 448.691  Positive charged surface: 334.767  Negative charged surface: 113.924  Volume: 245.75
  Hydrophobic surface: 402.179  Hydrophilic surface: 46.512
 
 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


MMs02375843
NCID-ZINC01869814