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ASINEX-ZINC02765206

 MMsINC code: MMs00277701
Type: Ionized
Formula: C21H30N2O2+2
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cc(OC)ccc1
InChI:   InChI=1/C21H28N2O2/c1-3-25-20-9-7-18(8-10-20)16-22-11-13-23(14-12-22)17-19-5-4-6-21(15-19)24-2/h4-10,15H,3,11-14,16-17H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -3.45015  SlogP: 1.1103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540372  Sterimol/B1: 3.14694  Sterimol/B2: 3.87655  Sterimol/B3: 4.14364
  Sterimol/B4: 8.30931  Sterimol/L: 18.5894 
 
 Surface and Volume Properties
  Accessible surface: 674.242  Positive charged surface: 525.004  Negative charged surface: 149.239  Volume: 371.125
  Hydrophobic surface: 594.076  Hydrophilic surface: 80.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00277700
ASINEX-ZINC02765206