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ASINEX-ZINC05044132

 MMsINC code: MMs00439980
Type: Neutral
Formula: C16H24N+
SMILES:   [NH2+]1Cc2c(CC(C)C13CCCCC3)cccc2
InChI:   InChI=1/C16H23N/c1-13-11-14-7-3-4-8-15(14)12-17-16(13)9-5-2-6-10-16/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.375 g/mol  logS: -3.15954  SlogP: 2.91147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174602  Sterimol/B1: 2.21074  Sterimol/B2: 2.52009  Sterimol/B3: 4.5618
  Sterimol/B4: 6.39751  Sterimol/L: 13.3391 
 
 Surface and Volume Properties
  Accessible surface: 449.534  Positive charged surface: 331.688  Negative charged surface: 117.846  Volume: 260.375
  Hydrophobic surface: 416.956  Hydrophilic surface: 32.578
 
 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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Ions/Tautomers related molecules


MMs00439981
ASINEX-ZINC05044132