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VITASM-ZINC04030562

 MMsINC code: MMs03952108
Type: Ionized
Formula: C13H26N2+2
SMILES:   [NH2+]1CC[NH+]2C(CCC2)C1C1CCCCC1
InChI:   InChI=1/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2/p+2/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -2.08218  SlogP: -0.4404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221966  Sterimol/B1: 3.20407  Sterimol/B2: 3.97693  Sterimol/B3: 4.50737
  Sterimol/B4: 5.3234  Sterimol/L: 11.8392 
 
 Surface and Volume Properties
  Accessible surface: 432.581  Positive charged surface: 388.685  Negative charged surface: 43.8962  Volume: 240.375
  Hydrophobic surface: 380.482  Hydrophilic surface: 52.099
 
 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:


MMs03952107
VITASM-ZINC04030562