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PUBCHEM-ZINC03610974

 MMsINC code: MMs03021957
Type: Ionized
Formula: C12H22N2+2
SMILES:   [NH3+]C(Cc1ccc(cc1)CC([NH3+])C)C
InChI:   InChI=1/C12H20N2/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14/h3-6,9-10H,7-8,13-14H2,1-2H3/p+2/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.322 g/mol  logS: -1.4433  SlogP: 0.03234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837797  Sterimol/B1: 2.93479  Sterimol/B2: 3.12145  Sterimol/B3: 3.78933
  Sterimol/B4: 4.1765  Sterimol/L: 14.7421 
 
 Surface and Volume Properties
  Accessible surface: 453.414  Positive charged surface: 355.737  Negative charged surface: 97.6776  Volume: 227.125
  Hydrophobic surface: 303.631  Hydrophilic surface: 149.783
 
 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:


MMs03021956
PUBCHEM-ZINC03610974