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TIMTEC-ZINC00642589

 MMsINC code: MMs03946271
Type: Neutral
Formula: C25H26N6O+2
SMILES:   Oc1ccc(cc1)-c1[nH+]c2cc(ccc2[nH]1)-c1[nH+]c2cc(N3CCN(CC3)C)c
cc2[nH]1
InChI:   InChI=1/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.524 g/mol  logS: -7.15901  SlogP: 3.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565145  Sterimol/B1: 2.67873  Sterimol/B2: 3.37632  Sterimol/B3: 4.51427
  Sterimol/B4: 5.0431  Sterimol/L: 25.2027 
 
 Surface and Volume Properties
  Accessible surface: 726.335  Positive charged surface: 529.132  Negative charged surface: 197.203  Volume: 411.875
  Hydrophobic surface: 533.185  Hydrophilic surface: 193.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03946272
TIMTEC-ZINC00642589