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PUBCHEM-ZINC05849062

 MMsINC code: MMs03415643
Type: Ionized
Formula: C12H23N2+
SMILES:   [NH2+]1C2C(CCC3C2NCCC3)CCC1
InChI:   InChI=1/C12H22N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h9-14H,1-8H2/p+1/t9-,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -0.90983  SlogP: 0.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1603  Sterimol/B1: 2.53757  Sterimol/B2: 3.43847  Sterimol/B3: 3.868
  Sterimol/B4: 4.72153  Sterimol/L: 11.9277 
 
 Surface and Volume Properties
  Accessible surface: 404.647  Positive charged surface: 365.936  Negative charged surface: 38.7114  Volume: 216.625
  Hydrophobic surface: 359.13  Hydrophilic surface: 45.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03415642
PUBCHEM-ZINC05849062