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NCID-ZINC01716831

 MMsINC code: MMs02342405
Type: Tautomer
Formula: C16H22N2+2
SMILES:   [NH2+]([NH2+]C(C)c1ccccc1)C(C)c1ccccc1
InChI:   InChI=1/C16H22N2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-14H,17-18H2,1-2H3/q+2/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -3.01464  SlogP: 1.7416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199124  Sterimol/B1: 2.27346  Sterimol/B2: 2.75036  Sterimol/B3: 4.73003
  Sterimol/B4: 7.46739  Sterimol/L: 12.0366 
 
 Surface and Volume Properties
  Accessible surface: 489.983  Positive charged surface: 322.372  Negative charged surface: 167.611  Volume: 273.875
  Hydrophobic surface: 434.345  Hydrophilic surface: 55.638
 
 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:


MMs02342404
NCID-ZINC01716831