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ASINEX-ZINC04968311

 MMsINC code: MMs00417230
Type: Ionized
Formula: C24H32N5O+
SMILES:   O(C)c1ccccc1C([NH+](Cc1ccccc1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C24H31N5O/c1-3-28(18-19-12-6-4-7-13-19)23(21-16-10-11-17-22(21)30-2)24-25-26-27-29(24)20-14-8-5-9-15-20/h4,6-7,10-13,16-17,20,23H,3,5,8-9,14-15,18H2,1-2H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -4.29288  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165425  Sterimol/B1: 4.0458  Sterimol/B2: 4.61992  Sterimol/B3: 4.76279
  Sterimol/B4: 7.30654  Sterimol/L: 16.8242 
 
 Surface and Volume Properties
  Accessible surface: 668.604  Positive charged surface: 444.133  Negative charged surface: 192.315  Volume: 427.5
  Hydrophobic surface: 617.941  Hydrophilic surface: 50.663
 
 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:


MMs00417229
ASINEX-ZINC04968311