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NCID-ZINC01748053

 MMsINC code: MMs02361362
Type: Neutral
Formula: C16H20N+
SMILES:   [NH3+]C(C(Cc1ccccc1)c1ccccc1)C
InChI:   InChI=1/C16H19N/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13,16H,12,17H2,1H3/p+1/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -3.11802  SlogP: 2.64327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279736  Sterimol/B1: 2.05516  Sterimol/B2: 3.51175  Sterimol/B3: 4.10616
  Sterimol/B4: 8.95699  Sterimol/L: 12.0177 
 
 Surface and Volume Properties
  Accessible surface: 473.19  Positive charged surface: 310.831  Negative charged surface: 162.359  Volume: 256.875
  Hydrophobic surface: 405.986  Hydrophilic surface: 67.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02361363
NCID-ZINC01748053