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PUBCHEM-ZINC05133643

 MMsINC code: MMs03208557
Type: Ionized
Formula: C20H38N2+2
SMILES:   [NH2+](CC1CCC(=CC1)C[NH2+]C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C20H36N2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h11,18-22H,1-10,12-16H2/p+2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=17.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.538 g/mol  logS: -2.72411  SlogP: 2.5051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275756  Sterimol/B1: 3.33006  Sterimol/B2: 3.39389  Sterimol/B3: 3.65686
  Sterimol/B4: 4.29145  Sterimol/L: 21.1614 
 
 Surface and Volume Properties
  Accessible surface: 645.099  Positive charged surface: 554.466  Negative charged surface: 90.6336  Volume: 356.375
  Hydrophobic surface: 593.645  Hydrophilic surface: 51.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03208556
PUBCHEM-ZINC05133643