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ASINEX-ZINC01348483

 MMsINC code: MMs00242353
Type: Ionized
Formula: C24H33N6O2+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)C(C(C)C)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C24H32N6O2/c1-18(2)23(24-25-26-27-30(24)17-19-9-11-20(31-3)12-10-19)29-15-13-28(14-16-29)21-7-5-6-8-22(21)32-4/h5-12,18,23H,13-17H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.568 g/mol  logS: -3.37835  SlogP: 2.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224008  Sterimol/B1: 2.02264  Sterimol/B2: 3.84151  Sterimol/B3: 5.7111
  Sterimol/B4: 10.5139  Sterimol/L: 14.4639 
 
 Surface and Volume Properties
  Accessible surface: 669.683  Positive charged surface: 466.586  Negative charged surface: 169.289  Volume: 444
  Hydrophobic surface: 579.17  Hydrophilic surface: 90.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00242352
ASINEX-ZINC01348483