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PUBCHEM-ZINC03698490

 MMsINC code: MMs03047583
Type: Neutral
Formula: C13H18N2O
SMILES:   O(CC)c1cc2c([nH]cc2CCCN)cc1
InChI:   InChI=1/C13H18N2O/c1-2-16-11-5-6-13-12(8-11)10(9-15-13)4-3-7-14/h5-6,8-9,15H,2-4,7,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.98053  SlogP: 2.45787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459057  Sterimol/B1: 2.24208  Sterimol/B2: 2.95661  Sterimol/B3: 3.17916
  Sterimol/B4: 7.60315  Sterimol/L: 14.1526 
 
 Surface and Volume Properties
  Accessible surface: 481.114  Positive charged surface: 346.643  Negative charged surface: 129.616  Volume: 230.75
  Hydrophobic surface: 335.968  Hydrophilic surface: 145.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03047584
PUBCHEM-ZINC03698490