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NCID-ZINC01680303

 MMsINC code: MMs02314608
Type: Neutral
Formula: C16H20N+
SMILES:   [NH3+]CC(CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19N/c1-2-16(13-17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -3.44633  SlogP: 2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356049  Sterimol/B1: 2.21311  Sterimol/B2: 2.44585  Sterimol/B3: 5.86904
  Sterimol/B4: 7.06425  Sterimol/L: 12.0335 
 
 Surface and Volume Properties
  Accessible surface: 464.695  Positive charged surface: 312.321  Negative charged surface: 152.374  Volume: 257.75
  Hydrophobic surface: 389.96  Hydrophilic surface: 74.735
 
 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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Ions/Tautomers related molecules


MMs02314609
NCID-ZINC01680303