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PUBCHEM-ZINC01852934

 MMsINC code: MMs02826767
Type: Neutral
Formula: C14H18N2O
SMILES:   OC(C1CCNCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2O/c17-14(10-5-7-15-8-6-10)12-9-16-13-4-2-1-3-11(12)13/h1-4,9-10,14-17H,5-8H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -1.84145  SlogP: 2.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118784  Sterimol/B1: 2.47955  Sterimol/B2: 2.61646  Sterimol/B3: 4.39992
  Sterimol/B4: 6.57155  Sterimol/L: 12.7983 
 
 Surface and Volume Properties
  Accessible surface: 440.801  Positive charged surface: 304.88  Negative charged surface: 132.874  Volume: 234.25
  Hydrophobic surface: 330.013  Hydrophilic surface: 110.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02826768
PUBCHEM-ZINC01852934