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PUBCHEM-ZINC02019195

 MMsINC code: MMs02854859
Type: Neutral
Formula: C13H20N2O
SMILES:   O=C(NC(Cc1ccccc1)C)CCCN
InChI:   InChI=1/C13H20N2O/c1-11(15-13(16)8-5-9-14)10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10,14H2,1H3,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.69474  SlogP: 1.47267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991901  Sterimol/B1: 2.02755  Sterimol/B2: 3.49113  Sterimol/B3: 3.50346
  Sterimol/B4: 8.54887  Sterimol/L: 13.5552 
 
 Surface and Volume Properties
  Accessible surface: 487.234  Positive charged surface: 341.266  Negative charged surface: 145.968  Volume: 240
  Hydrophobic surface: 367.486  Hydrophilic surface: 119.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02854860
PUBCHEM-ZINC02019195