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ASINEX-ZINC04849748

 MMsINC code: MMs00380301
Type: Ionized
Formula: C20H31N6O+
SMILES:   O(C)c1ccccc1C([NH+]1CCN(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H30N6O/c1-24-12-14-25(15-13-24)19(17-10-6-7-11-18(17)27-2)20-21-22-23-26(20)16-8-4-3-5-9-16/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.509 g/mol  logS: -2.2445  SlogP: 1.2976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17934  Sterimol/B1: 3.59009  Sterimol/B2: 4.11506  Sterimol/B3: 5.62724
  Sterimol/B4: 7.45671  Sterimol/L: 15.6645 
 
 Surface and Volume Properties
  Accessible surface: 620.987  Positive charged surface: 480.061  Negative charged surface: 106.861  Volume: 380
  Hydrophobic surface: 580.173  Hydrophilic surface: 40.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00380300
ASINEX-ZINC04849748