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PUBCHEM-ZINC02037325

 MMsINC code: MMs02861857
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)CC1NCCCC1
InChI:   InChI=1/C14H18N2/c1-2-7-14-13(6-1)11(10-16-14)9-12-5-3-4-8-15-12/h1-2,6-7,10,12,15-16H,3-5,8-9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.2309  SlogP: 2.85247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111162  Sterimol/B1: 2.48565  Sterimol/B2: 2.75867  Sterimol/B3: 4.20052
  Sterimol/B4: 6.6795  Sterimol/L: 12.7878 
 
 Surface and Volume Properties
  Accessible surface: 441.418  Positive charged surface: 313.711  Negative charged surface: 123.834  Volume: 231.375
  Hydrophobic surface: 388.53  Hydrophilic surface: 52.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02861858
PUBCHEM-ZINC02037325