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CHEMDIV-ZINC04157109

MMsINC code: MMs00929973

Type: Neutral
Formula: C13H18N+
SMILES:   [NH2+](C(CC(C=C)=C)c1ccccc1)C
InChI:   InChI=1/C13H17N/c1-4-11(2)10-13(14-3)12-8-6-5-7-9-12/h4-9,13-14H,1-2,10H2,3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.3547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.294 g/mol  logS: -2.92531  SlogP: 2.1487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247779  Sterimol/B1: 2.20599  Sterimol/B2: 2.47856  Sterimol/B3: 5.60613
  Sterimol/B4: 6.30711  Sterimol/L: 12.3919 
 
 Surface and Volume Properties
  Accessible surface: 438.537  Positive charged surface: 283.889  Negative charged surface: 154.648  Volume: 224.875
  Hydrophobic surface: 339.688  Hydrophilic surface: 98.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00929974
CHEMDIV-ZINC04157109