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AURORAFEINCHEMIE-ZINC01707029

 MMsINC code: MMs00448835
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH2+]1CCNC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -2.78467  SlogP: 1.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282439  Sterimol/B1: 2.18674  Sterimol/B2: 3.61205  Sterimol/B3: 3.82467
  Sterimol/B4: 8.54982  Sterimol/L: 10.8709 
 
 Surface and Volume Properties
  Accessible surface: 475.533  Positive charged surface: 337.929  Negative charged surface: 137.604  Volume: 262.625
  Hydrophobic surface: 418.464  Hydrophilic surface: 57.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00448833
AURORAFEINCHEMIE-ZINC01707029