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CHEMBRIDGE-ZINC04991093

 MMsINC code: MMs00823145
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NCc1ccccc1)CN(CC)CC
InChI:   InChI=1/C13H20N2O/c1-3-15(4-2)11-13(16)14-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -2.08332  SlogP: 1.911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582436  Sterimol/B1: 2.53819  Sterimol/B2: 3.02109  Sterimol/B3: 3.64415
  Sterimol/B4: 6.17893  Sterimol/L: 14.9327 
 
 Surface and Volume Properties
  Accessible surface: 492.899  Positive charged surface: 342.407  Negative charged surface: 150.491  Volume: 241.25
  Hydrophobic surface: 401.202  Hydrophilic surface: 91.697
 
 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


MMs00823146
CHEMBRIDGE-ZINC04991093