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PUBCHEM-ZINC05133970

 MMsINC code: MMs03208915
Type: Ionized
Formula: C13H24N+
SMILES:   [NH2+]1C2C(CC3C1CCCC3)CCCC2
InChI:   InChI=1/C13H23N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h10-14H,1-9H2/p+1/t10-,11+,12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.3751  SlogP: 2.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268986  Sterimol/B1: 2.47834  Sterimol/B2: 3.35091  Sterimol/B3: 4.64251
  Sterimol/B4: 4.93117  Sterimol/L: 10.7177 
 
 Surface and Volume Properties
  Accessible surface: 405.533  Positive charged surface: 348.762  Negative charged surface: 56.7704  Volume: 220.625
  Hydrophobic surface: 393.88  Hydrophilic surface: 11.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03208914
PUBCHEM-ZINC05133970