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ASINEX-ZINC04856541

 MMsINC code: MMs00385283
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.864 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: 0.161222  Sterimol/B1: 2.48267  Sterimol/B2: 2.61756  Sterimol/B3: 7.22734
  Sterimol/B4: 8.53503  Sterimol/L: 17.5941 
 
 Surface and Volume Properties
  Accessible surface: 682.706  Positive charged surface: 453.429  Negative charged surface: 196.31  Volume: 423
  Hydrophobic surface: 588.891  Hydrophilic surface: 93.815
 
 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:


MMs00385282
ASINEX-ZINC04856541