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PUBCHEM-ZINC00279828

 MMsINC code: MMs02649813
Type: Ionized
Formula: C18H30N2+2
SMILES:   [NH2+](C1CC[NH+](CC1)CCC)C1CCCc2c1cccc2
InChI:   InChI=1/C18H28N2/c1-2-12-20-13-10-16(11-14-20)19-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,16,18-19H,2,5,7,9-14H2,1H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.452 g/mol  logS: -2.95671  SlogP: 1.18017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664131  Sterimol/B1: 2.77005  Sterimol/B2: 4.66648  Sterimol/B3: 4.92794
  Sterimol/B4: 5.20318  Sterimol/L: 17.1831 
 
 Surface and Volume Properties
  Accessible surface: 563.077  Positive charged surface: 439.506  Negative charged surface: 123.571  Volume: 311
  Hydrophobic surface: 505.135  Hydrophilic surface: 57.942
 
 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:


MMs02649812
PUBCHEM-ZINC00279828