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NCID-ZINC01593308

 MMsINC code: MMs02247651
Type: Neutral
Formula: C17H22N+
SMILES:   [NH3+]CC(CCC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21N/c1-2-13-17(14-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13-14,18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.37 g/mol  logS: -3.96155  SlogP: 3.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374927  Sterimol/B1: 2.36473  Sterimol/B2: 3.52261  Sterimol/B3: 5.68796
  Sterimol/B4: 8.52351  Sterimol/L: 11.9148 
 
 Surface and Volume Properties
  Accessible surface: 489.454  Positive charged surface: 336.052  Negative charged surface: 153.402  Volume: 275.5
  Hydrophobic surface: 411.619  Hydrophilic surface: 77.835
 
 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


MMs02247652
NCID-ZINC01593308