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PUBCHEM-ZINC04978482

 MMsINC code: MMs03187366
Type: Ionized
Formula: C15H24N2+2
SMILES:   [NH+]12CC([NH2+]C(C)c3ccccc3)C(CC1)CC2
InChI:   InChI=1/C15H22N2/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-16H,7-11H2,1H3/p+2/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.371 g/mol  logS: -2.07925  SlogP: 0.0836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155974  Sterimol/B1: 2.01733  Sterimol/B2: 2.89693  Sterimol/B3: 4.58787
  Sterimol/B4: 5.93362  Sterimol/L: 14.1042 
 
 Surface and Volume Properties
  Accessible surface: 471.965  Positive charged surface: 363.881  Negative charged surface: 108.085  Volume: 260.375
  Hydrophobic surface: 408.753  Hydrophilic surface: 63.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03187365
PUBCHEM-ZINC04978482