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NCID-ZINC01678803

 MMsINC code: MMs02313477
Type: Neutral
Formula: C13H18N2O2
SMILES:   O1CCN(CC1)C1CNc2c(cccc2)C1O
InChI:   InChI=1/C13H18N2O2/c16-13-10-3-1-2-4-11(10)14-9-12(13)15-5-7-17-8-6-15/h1-4,12-14,16H,5-9H2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -1.29057  SlogP: 0.9418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608808  Sterimol/B1: 2.81276  Sterimol/B2: 2.89574  Sterimol/B3: 3.51331
  Sterimol/B4: 5.30234  Sterimol/L: 13.4715 
 
 Surface and Volume Properties
  Accessible surface: 440.752  Positive charged surface: 342.608  Negative charged surface: 98.1441  Volume: 228.875
  Hydrophobic surface: 359.795  Hydrophilic surface: 80.957
 
 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


MMs02313478
NCID-ZINC01678803