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ASINEX-ZINC02497413

 MMsINC code: MMs00273567
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH2+](Cc1n(ccc1)-c1ccccc1)CCCC
InChI:   InChI=1/C15H20N2/c1-2-3-11-16-13-15-10-7-12-17(15)14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.4592  SlogP: 2.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132818  Sterimol/B1: 2.52848  Sterimol/B2: 4.69827  Sterimol/B3: 5.47424
  Sterimol/B4: 5.95462  Sterimol/L: 13.5356 
 
 Surface and Volume Properties
  Accessible surface: 504.198  Positive charged surface: 337.039  Negative charged surface: 167.159  Volume: 259.625
  Hydrophobic surface: 438.245  Hydrophilic surface: 65.953
 
 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


MMs00273568
ASINEX-ZINC02497413