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ASINEX-ZINC01852949

 MMsINC code: MMs00259179
Type: Neutral
Formula: C16H23N2+
SMILES:   [NH+]1(CCCCCCC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H22N2/c1-2-6-10-18(11-7-3-1)13-14-12-17-16-9-5-4-8-15(14)16/h4-5,8-9,12,17H,1-3,6-7,10-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -2.99298  SlogP: 2.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236322  Sterimol/B1: 2.53537  Sterimol/B2: 3.65068  Sterimol/B3: 4.5805
  Sterimol/B4: 7.09562  Sterimol/L: 12.3111 
 
 Surface and Volume Properties
  Accessible surface: 475.148  Positive charged surface: 350.29  Negative charged surface: 121.944  Volume: 267.5
  Hydrophobic surface: 418.509  Hydrophilic surface: 56.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00259180
ASINEX-ZINC01852949