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PUBCHEM-ZINC04749664

 MMsINC code: MMs03165871
Type: Neutral
Formula: C13H18N2O
SMILES:   O=C(NC1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C13H18N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.98128  SlogP: 1.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495822  Sterimol/B1: 2.88764  Sterimol/B2: 3.46564  Sterimol/B3: 3.63336
  Sterimol/B4: 3.75551  Sterimol/L: 15.1877 
 
 Surface and Volume Properties
  Accessible surface: 457.518  Positive charged surface: 336.738  Negative charged surface: 120.779  Volume: 229.75
  Hydrophobic surface: 417.937  Hydrophilic surface: 39.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03165872
PUBCHEM-ZINC04749664