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PUBCHEM-ZINC02568230

 MMsINC code: MMs02902296
Type: Ionized
Formula: C15H16N+
SMILES:   [NH2+]1CC(c2c(C1)cccc2)c1ccccc1
InChI:   InChI=1/C15H15N/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)15/h1-9,15-16H,10-11H2/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -2.92732  SlogP: 2.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15893  Sterimol/B1: 3.40499  Sterimol/B2: 4.16697  Sterimol/B3: 4.69359
  Sterimol/B4: 5.16194  Sterimol/L: 12.3118 
 
 Surface and Volume Properties
  Accessible surface: 436.574  Positive charged surface: 295.756  Negative charged surface: 140.818  Volume: 230.375
  Hydrophobic surface: 386.294  Hydrophilic surface: 50.28
 
 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:


MMs02902295
PUBCHEM-ZINC02568230