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ACDBLOCKS-ZINC03732319

 MMsINC code: MMs00001481
Type: Neutral
Formula: C13H20N+
SMILES:   [NH2+]1CCCC1C(CC)c1ccccc1
InChI:   InChI=1/C13H19N/c1-2-12(13-9-6-10-14-13)11-7-4-3-5-8-11/h3-5,7-8,12-14H,2,6,9-10H2,1H3/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.43183  SlogP: 1.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33614  Sterimol/B1: 2.38573  Sterimol/B2: 3.47029  Sterimol/B3: 3.99928
  Sterimol/B4: 7.45228  Sterimol/L: 11.1301 
 
 Surface and Volume Properties
  Accessible surface: 416.956  Positive charged surface: 308.416  Negative charged surface: 108.539  Volume: 219.625
  Hydrophobic surface: 363.678  Hydrophilic surface: 53.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00001482
ACDBLOCKS-ZINC03732319