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PUBCHEM-ZINC02016830

 MMsINC code: MMs02852721
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)C1NC(CC1)CC
InChI:   InChI=1/C14H18N2/c1-2-10-7-8-14(16-10)12-9-15-13-6-4-3-5-11(12)13/h3-6,9-10,14-16H,2,7-8H2,1H3/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.49664  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571454  Sterimol/B1: 2.22004  Sterimol/B2: 3.0769  Sterimol/B3: 3.87261
  Sterimol/B4: 5.23744  Sterimol/L: 14.436 
 
 Surface and Volume Properties
  Accessible surface: 447.631  Positive charged surface: 297.021  Negative charged surface: 146.301  Volume: 231.5
  Hydrophobic surface: 370.257  Hydrophilic surface: 77.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02852722
PUBCHEM-ZINC02016830