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ASINEX-ZINC04218497

 MMsINC code: MMs00319118
Type: Neutral
Formula: C13H22N2+2
SMILES:   [NH3+]Cc1ccc(cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C13H20N2/c14-10-12-4-6-13(7-5-12)11-15-8-2-1-3-9-15/h4-7H,1-3,8-11,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -1.62662  SlogP: 0.5301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899199  Sterimol/B1: 2.41889  Sterimol/B2: 2.89648  Sterimol/B3: 4.50912
  Sterimol/B4: 4.85398  Sterimol/L: 14.5011 
 
 Surface and Volume Properties
  Accessible surface: 460.312  Positive charged surface: 384.599  Negative charged surface: 75.7132  Volume: 237
  Hydrophobic surface: 362.809  Hydrophilic surface: 97.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00319119
ASINEX-ZINC04218497