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ASINEX-ZINC00283575

 MMsINC code: MMs00108093
Type: Ionized
Formula: C21H30N2O2+2
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1
InChI:   InChI=1/C21H28N2O2/c1-3-25-21-10-6-19(7-11-21)17-23-14-12-22(13-15-23)16-18-4-8-20(24-2)9-5-18/h4-11H,3,12-17H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.645 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: 0.0507346  Sterimol/B1: 2.88977  Sterimol/B2: 3.12719  Sterimol/B3: 4.28793
  Sterimol/B4: 8.38111  Sterimol/L: 19.8535 
 
 Surface and Volume Properties
  Accessible surface: 670.737  Positive charged surface: 522.314  Negative charged surface: 148.424  Volume: 371.75
  Hydrophobic surface: 591.906  Hydrophilic surface: 78.831
 
 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:


MMs00108092
ASINEX-ZINC00283575