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PUBCHEM-ZINC02019958

 MMsINC code: MMs02855507
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH2+](C)C1Cc2c(N(c3c1cccc3)C)cccc2
InChI:   InChI=1/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -3.03613  SlogP: 2.34037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197748  Sterimol/B1: 2.47876  Sterimol/B2: 2.5073  Sterimol/B3: 4.67699
  Sterimol/B4: 7.23828  Sterimol/L: 11.9828 
 
 Surface and Volume Properties
  Accessible surface: 466.696  Positive charged surface: 334.795  Negative charged surface: 131.902  Volume: 261
  Hydrophobic surface: 414.819  Hydrophilic surface: 51.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02855506
PUBCHEM-ZINC02019958