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TIMTEC-ZINC00642917

 MMsINC code: MMs03946274
Type: Ionized
Formula: C27H31N6O+3
SMILES:   O(CC)c1ccc(cc1)-c1[nH+]c2cc(ccc2[nH]1)-c1[nH+]c2cc(N3CC[NH+]
(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+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.586 g/mol  logS: -7.87416  SlogP: 2.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119425  Sterimol/B1: 3.31032  Sterimol/B2: 3.6754  Sterimol/B3: 4.26775
  Sterimol/B4: 5.5816  Sterimol/L: 27.4493 
 
 Surface and Volume Properties
  Accessible surface: 814.393  Positive charged surface: 626.243  Negative charged surface: 188.151  Volume: 458.125
  Hydrophobic surface: 595.511  Hydrophilic surface: 218.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03946273
TIMTEC-ZINC00642917