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ASINEX-ZINC02770420

 MMsINC code: MMs00277833
Type: Ionized
Formula: C21H24N3+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C21H23N3/c1-2-6-20-15-18(8-9-19(20)5-1)16-23-11-13-24(14-12-23)17-21-7-3-4-10-22-21/h1-10,15H,11-14,16-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.444 g/mol  logS: -3.81923  SlogP: 2.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081699  Sterimol/B1: 2.95292  Sterimol/B2: 3.18617  Sterimol/B3: 4.19242
  Sterimol/B4: 7.11732  Sterimol/L: 17.1421 
 
 Surface and Volume Properties
  Accessible surface: 617.045  Positive charged surface: 427.694  Negative charged surface: 178.156  Volume: 340.875
  Hydrophobic surface: 578.18  Hydrophilic surface: 38.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00277831
ASINEX-ZINC02770420