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AURORAFEINCHEMIE-ZINC04222973

 MMsINC code: MMs00468964
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH2+]1CCNCC1c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C16H18N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)16-12-17-10-11-18-16/h1-9,16-18H,10-12H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -3.44315  SlogP: 1.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063979  Sterimol/B1: 3.20679  Sterimol/B2: 3.33243  Sterimol/B3: 3.5754
  Sterimol/B4: 3.85282  Sterimol/L: 16.4645 
 
 Surface and Volume Properties
  Accessible surface: 498.116  Positive charged surface: 347.838  Negative charged surface: 145.061  Volume: 260
  Hydrophobic surface: 429.7  Hydrophilic surface: 68.416
 
 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:


MMs00468962
AURORAFEINCHEMIE-ZINC04222973