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ASINEX-ZINC04849756

 MMsINC code: MMs00380318
Type: Ionized
Formula: C20H30FN6+
SMILES:   Fc1ccccc1C(N1CC[NH+](CC1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H29FN6/c1-2-25-12-14-26(15-13-25)19(17-10-6-7-11-18(17)21)20-22-23-24-27(20)16-8-4-3-5-9-16/h6-7,10-11,16,19H,2-5,8-9,12-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -2.81631  SlogP: 1.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111872  Sterimol/B1: 3.0313  Sterimol/B2: 3.28631  Sterimol/B3: 5.80239
  Sterimol/B4: 8.7814  Sterimol/L: 16.4627 
 
 Surface and Volume Properties
  Accessible surface: 627.058  Positive charged surface: 441.672  Negative charged surface: 151.717  Volume: 378.875
  Hydrophobic surface: 553.342  Hydrophilic surface: 73.716
 
 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:


MMs00380316
ASINEX-ZINC04849756