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ASINEX-ZINC04475821

 MMsINC code: MMs00339608
Type: Neutral
Formula: C17H26N5+
SMILES:   [NH+]1(CCCCC1)C(c1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C17H25N5/c1-17(2,3)22-16(18-19-20-22)15(14-10-6-4-7-11-14)21-12-8-5-9-13-21/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.43 g/mol  logS: -2.41203  SlogP: 1.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212686  Sterimol/B1: 3.65152  Sterimol/B2: 3.84719  Sterimol/B3: 4.52397
  Sterimol/B4: 8.42335  Sterimol/L: 13.1508 
 
 Surface and Volume Properties
  Accessible surface: 538.269  Positive charged surface: 357.879  Negative charged surface: 147.262  Volume: 320.625
  Hydrophobic surface: 462.286  Hydrophilic surface: 75.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00339609
ASINEX-ZINC04475821