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ASINEX-ZINC04856364

 MMsINC code: MMs00385116
Type: Ionized
Formula: C24H33N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CCCC)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H32N6O/c1-3-4-10-23(24-25-26-27-30(24)19-20-8-6-5-7-9-20)29-17-15-28(16-18-29)21-11-13-22(31-2)14-12-21/h5-9,11-14,23H,3-4,10,15-19H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -4.15664  SlogP: 2.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062762  Sterimol/B1: 2.1871  Sterimol/B2: 3.54585  Sterimol/B3: 4.76265
  Sterimol/B4: 9.81822  Sterimol/L: 20.7266 
 
 Surface and Volume Properties
  Accessible surface: 721.234  Positive charged surface: 498.366  Negative charged surface: 189.941  Volume: 438.875
  Hydrophobic surface: 629.256  Hydrophilic surface: 91.978
 
 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:


MMs00385115
ASINEX-ZINC04856364