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ASINEX-ZINC03726973

 MMsINC code: MMs00290078
Type: Ionized
Formula: C13H21N2+
SMILES:   [NH+]1(CCNCC1)C(C)c1ccc(cc1)C
InChI:   InChI=1/C13H20N2/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15/h3-6,12,14H,7-10H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -1.94885  SlogP: 0.63962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131943  Sterimol/B1: 3.37726  Sterimol/B2: 3.82543  Sterimol/B3: 4.19608
  Sterimol/B4: 5.50716  Sterimol/L: 13.5553 
 
 Surface and Volume Properties
  Accessible surface: 451.852  Positive charged surface: 346.304  Negative charged surface: 105.548  Volume: 233.375
  Hydrophobic surface: 392.147  Hydrophilic surface: 59.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00290076
ASINEX-ZINC03726973