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ASINEX-ZINC00237058

 MMsINC code: MMs00096077
Type: Ionized
Formula: C21H30N2O2+2
SMILES:   O(CC)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H28N2O2/c1-3-25-21-15-19(9-10-20(21)24-2)17-23-13-11-22(12-14-23)16-18-7-5-4-6-8-18/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)=127.354 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: 0.119405  Sterimol/B1: 2.29763  Sterimol/B2: 3.0211  Sterimol/B3: 6.92066
  Sterimol/B4: 7.05265  Sterimol/L: 17.5748 
 
 Surface and Volume Properties
  Accessible surface: 667.403  Positive charged surface: 519.748  Negative charged surface: 147.654  Volume: 370.375
  Hydrophobic surface: 591.705  Hydrophilic surface: 75.698
 
 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:


MMs00096076
ASINEX-ZINC00237058