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ACDBLOCKS-ZINC03734978

 MMsINC code: MMs00001713
Type: Neutral
Formula: C15H24N+
SMILES:   [NH2+]1CCCCCC1C(CC)c1ccccc1
InChI:   InChI=1/C15H23N/c1-2-14(13-9-5-3-6-10-13)15-11-7-4-8-12-16-15/h3,5-6,9-10,14-16H,2,4,7-8,11-12H2,1H3/p+1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -2.83537  SlogP: 2.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28072  Sterimol/B1: 2.49999  Sterimol/B2: 3.03081  Sterimol/B3: 4.84833
  Sterimol/B4: 7.50625  Sterimol/L: 12.1405 
 
 Surface and Volume Properties
  Accessible surface: 460.83  Positive charged surface: 342.579  Negative charged surface: 118.25  Volume: 253.5
  Hydrophobic surface: 422.224  Hydrophilic surface: 38.606
 
 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


MMs00001714
ACDBLOCKS-ZINC03734978