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ASINEX-ZINC01229371

 MMsINC code: MMs00233298
Type: Neutral
Formula: C22H27N2+
SMILES:   [NH2+](CCc1c2c([nH]c1)cccc2)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C22H26N2/c1-2-6-17(7-3-1)18-10-12-20(13-11-18)23-15-14-19-16-24-22-9-5-4-8-21(19)22/h1-9,16,18,20,23-24H,10-15H2/p+1/t18-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.472 g/mol  logS: -4.42566  SlogP: 4.00017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604805  Sterimol/B1: 3.3961  Sterimol/B2: 3.79585  Sterimol/B3: 4.41955
  Sterimol/B4: 5.42601  Sterimol/L: 19.2727 
 
 Surface and Volume Properties
  Accessible surface: 631.221  Positive charged surface: 428.329  Negative charged surface: 198.306  Volume: 349.125
  Hydrophobic surface: 560.452  Hydrophilic surface: 70.769
 
 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


MMs00233299
ASINEX-ZINC01229371