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PUBCHEM-ZINC02714081

 MMsINC code: MMs02911760
Type: Ionized
Formula: C23H26N5+
SMILES:   [NH+](CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)(C)C
InChI:   InChI=1/C23H25N5/c1-27(2)15-9-14-24-22-21-20(18-10-5-3-6-11-18)16-28(23(21)26-17-25-22)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.496 g/mol  logS: -6.14194  SlogP: 3.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350842  Sterimol/B1: 3.1668  Sterimol/B2: 4.05482  Sterimol/B3: 4.36584
  Sterimol/B4: 7.94258  Sterimol/L: 19.9351 
 
 Surface and Volume Properties
  Accessible surface: 688.128  Positive charged surface: 502.227  Negative charged surface: 182.084  Volume: 391.375
  Hydrophobic surface: 561.563  Hydrophilic surface: 126.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02911759
PUBCHEM-ZINC02714081