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PUBCHEM-ZINC02034096

 MMsINC code: MMs02860447
Type: Ionized
Formula: C15H16N+
SMILES:   [NH2+]1CCc2c(-c3c(C1)cccc3)cccc2
InChI:   InChI=1/C15H15N/c1-3-7-14-12(5-1)9-10-16-11-13-6-2-4-8-15(13)14/h1-8,16H,9-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -3.71124  SlogP: 2.23947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186104  Sterimol/B1: 3.31122  Sterimol/B2: 3.32551  Sterimol/B3: 3.75782
  Sterimol/B4: 5.91457  Sterimol/L: 12.2411 
 
 Surface and Volume Properties
  Accessible surface: 419.847  Positive charged surface: 288.394  Negative charged surface: 130.894  Volume: 226.875
  Hydrophobic surface: 371.335  Hydrophilic surface: 48.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02860446
PUBCHEM-ZINC02034096