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ASINEX-ZINC04230651

 MMsINC code: MMs00319906
Type: Ionized
Formula: C20H28N7+
SMILES:   [NH+]1(CCN(CC1)C(c1cc2c(nccc2)cc1)c1nnnn1C(C)(C)C)C
InChI:   InChI=1/C20H27N7/c1-20(2,3)27-19(22-23-24-27)18(26-12-10-25(4)11-13-26)16-7-8-17-15(14-16)6-5-9-21-17/h5-9,14,18H,10-13H2,1-4H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.493 g/mol  logS: -2.29315  SlogP: 1.303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251661  Sterimol/B1: 3.21342  Sterimol/B2: 5.48526  Sterimol/B3: 5.98922
  Sterimol/B4: 7.89235  Sterimol/L: 14.0901 
 
 Surface and Volume Properties
  Accessible surface: 624.77  Positive charged surface: 444.746  Negative charged surface: 140.192  Volume: 376.625
  Hydrophobic surface: 489.881  Hydrophilic surface: 134.889
 
 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:


MMs00319904
ASINEX-ZINC04230651