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TIMTEC-ZINC00642589

 MMsINC code: MMs03946272
Type: Ionized
Formula: C25H27N6O+3
SMILES:   Oc1ccc(cc1)-c1[nH+]c2cc(ccc2[nH]1)-c1[nH+]c2cc(N3CC[NH+](CC3
)C)ccc2[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+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.532 g/mol  logS: -7.13462  SlogP: 1.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251147  Sterimol/B1: 2.31319  Sterimol/B2: 3.45052  Sterimol/B3: 5.08062
  Sterimol/B4: 6.06067  Sterimol/L: 24.4571 
 
 Surface and Volume Properties
  Accessible surface: 745.56  Positive charged surface: 558.661  Negative charged surface: 186.899  Volume: 420.375
  Hydrophobic surface: 509.04  Hydrophilic surface: 236.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03946271
TIMTEC-ZINC00642589