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PUBCHEM-ZINC03609182

 MMsINC code: MMs03021241
Type: Ionized
Formula: C14H25N2+
SMILES:   [NH+](CC(C(CC)C)c1ccc(N)cc1)(C)C
InChI:   InChI=1/C14H24N2/c1-5-11(2)14(10-16(3)4)12-6-8-13(15)9-7-12/h6-9,11,14H,5,10,15H2,1-4H3/p+1/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -2.76172  SlogP: 1.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186846  Sterimol/B1: 2.10136  Sterimol/B2: 3.39097  Sterimol/B3: 3.96102
  Sterimol/B4: 8.73842  Sterimol/L: 13.0056 
 
 Surface and Volume Properties
  Accessible surface: 490.278  Positive charged surface: 389.933  Negative charged surface: 100.344  Volume: 261.25
  Hydrophobic surface: 343.678  Hydrophilic surface: 146.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03021240
PUBCHEM-ZINC03609182