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CHEMBRIDGE-ZINC04989500

 MMsINC code: MMs00821759
Type: Neutral
Formula: C13H18N2O
SMILES:   O=CN1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C13H18N2O/c1-12-3-2-4-13(9-12)10-14-5-7-15(11-16)8-6-14/h2-4,9,11H,5-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.84195  SlogP: 1.53542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122289  Sterimol/B1: 2.35606  Sterimol/B2: 2.56688  Sterimol/B3: 4.87358
  Sterimol/B4: 5.58892  Sterimol/L: 13.6118 
 
 Surface and Volume Properties
  Accessible surface: 456.429  Positive charged surface: 335.506  Negative charged surface: 120.923  Volume: 230.375
  Hydrophobic surface: 388.308  Hydrophilic surface: 68.121
 
 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


MMs00821760
CHEMBRIDGE-ZINC04989500