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PUBCHEM-ZINC05557933

 MMsINC code: MMs03306435
Type: Neutral
Formula: C16H20N2O
SMILES:   OCC1CC2C(N(C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -1.89053  SlogP: 2.12017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215158  Sterimol/B1: 2.24431  Sterimol/B2: 2.51037  Sterimol/B3: 5.08695
  Sterimol/B4: 8.28212  Sterimol/L: 12.0823 
 
 Surface and Volume Properties
  Accessible surface: 461.064  Positive charged surface: 353.591  Negative charged surface: 104.652  Volume: 256.375
  Hydrophobic surface: 364.589  Hydrophilic surface: 96.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03306436
PUBCHEM-ZINC05557933