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ASINEX-ZINC04873297

 MMsINC code: MMs00391143
Type: Ionized
Formula: C22H27N6O+
SMILES:   O=C(N)C1CC[NH+](CC1)C(c1ccc(cc1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H26N6O/c1-16-7-9-18(10-8-16)20(27-13-11-19(12-14-27)21(23)29)22-24-25-26-28(22)15-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H2,23,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.499 g/mol  logS: -3.50549  SlogP: 1.26132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259604  Sterimol/B1: 2.22253  Sterimol/B2: 4.11479  Sterimol/B3: 6.40082
  Sterimol/B4: 11.5364  Sterimol/L: 14.1359 
 
 Surface and Volume Properties
  Accessible surface: 647.951  Positive charged surface: 405.79  Negative charged surface: 208.518  Volume: 391
  Hydrophobic surface: 497.463  Hydrophilic surface: 150.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00391142
ASINEX-ZINC04873297