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PUBCHEM-ZINC04967298

 MMsINC code: MMs03186679
Type: Ionized
Formula: C19H26N7+
SMILES:   [NH+]1(CCCC1CNc1nc(nc2n(nnc12)Cc1ccccc1)C)CC
InChI:   InChI=1/C19H25N7/c1-3-25-11-7-10-16(25)12-20-18-17-19(22-14(2)21-18)26(24-23-17)13-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-13H2,1-2H3,(H,20,21,22)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.466 g/mol  logS: -3.33903  SlogP: 1.32352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811939  Sterimol/B1: 4.03809  Sterimol/B2: 4.36044  Sterimol/B3: 4.53402
  Sterimol/B4: 5.84736  Sterimol/L: 17.7931 
 
 Surface and Volume Properties
  Accessible surface: 659.985  Positive charged surface: 464.779  Negative charged surface: 195.207  Volume: 359.375
  Hydrophobic surface: 522.477  Hydrophilic surface: 137.508
 
 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:


MMs03186678
PUBCHEM-ZINC04967298