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PUBCHEM-ZINC04925401

 MMsINC code: MMs03184269
Type: Ionized
Formula: C24H25N6+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1ccncc1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H24N6/c1-2-6-19(7-3-1)12-17-30-24(26-27-28-30)23(21-10-14-25-15-11-21)29-16-13-20-8-4-5-9-22(20)18-29/h1-11,14-15,23H,12-13,16-18H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.506 g/mol  logS: -3.19925  SlogP: 2.66964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16646  Sterimol/B1: 3.15667  Sterimol/B2: 4.32342  Sterimol/B3: 7.28854
  Sterimol/B4: 8.65335  Sterimol/L: 17.1981 
 
 Surface and Volume Properties
  Accessible surface: 679.881  Positive charged surface: 406.445  Negative charged surface: 240.216  Volume: 402.125
  Hydrophobic surface: 620.113  Hydrophilic surface: 59.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03184268
PUBCHEM-ZINC04925401