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ASINEX-ZINC04141390

 MMsINC code: MMs00310256
Type: Neutral
Formula: C15H20N+
SMILES:   [NH2+]1C(Cc2c(cccc2)C1CC=C)CC=C
InChI:   InChI=1/C15H19N/c1-3-7-13-11-12-9-5-6-10-14(12)15(16-13)8-4-2/h3-6,9-10,13,15-16H,1-2,7-8,11H2/p+1/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.332 g/mol  logS: -2.66806  SlogP: 2.46347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11876  Sterimol/B1: 2.097  Sterimol/B2: 2.59223  Sterimol/B3: 4.37491
  Sterimol/B4: 7.53981  Sterimol/L: 13.023 
 
 Surface and Volume Properties
  Accessible surface: 473.326  Positive charged surface: 304.63  Negative charged surface: 168.696  Volume: 247.375
  Hydrophobic surface: 382.366  Hydrophilic surface: 90.96
 
 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


MMs00310257
ASINEX-ZINC04141390