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TIMTEC-ZINC00642917

 MMsINC code: MMs03946273
Type: Neutral
Formula: C27H30N6O+2
SMILES:   O(CC)c1ccc(cc1)-c1[nH+]c2cc(ccc2[nH]1)-c1[nH+]c2cc(N3CCN(CC3
)C)ccc2[nH]1
InChI:   InChI=1/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.578 g/mol  logS: -7.89855  SlogP: 3.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547349  Sterimol/B1: 2.88199  Sterimol/B2: 3.04421  Sterimol/B3: 3.19942
  Sterimol/B4: 6.85939  Sterimol/L: 27.3072 
 
 Surface and Volume Properties
  Accessible surface: 795.859  Positive charged surface: 588.722  Negative charged surface: 207.137  Volume: 447.875
  Hydrophobic surface: 620.298  Hydrophilic surface: 175.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  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: 0
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Ions/Tautomers related molecules


MMs03946274
TIMTEC-ZINC00642917