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ASINEX-ZINC04856543

 MMsINC code: MMs00385285
Type: Ionized
Formula: C23H30FN6O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)C(C(C)C)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C23H29FN6O/c1-17(2)22(29-14-12-28(13-15-29)21-7-5-4-6-20(21)24)23-25-26-27-30(23)16-18-8-10-19(31-3)11-9-18/h4-11,17,22H,12-16H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -3.62295  SlogP: 2.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216224  Sterimol/B1: 1.969  Sterimol/B2: 2.83574  Sterimol/B3: 7.6269
  Sterimol/B4: 11.1174  Sterimol/L: 14.6507 
 
 Surface and Volume Properties
  Accessible surface: 682.367  Positive charged surface: 444.926  Negative charged surface: 204.337  Volume: 423.625
  Hydrophobic surface: 588.17  Hydrophilic surface: 94.197
 
 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:


MMs00385284
ASINEX-ZINC04856543