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IBS-ZINC02400353

 MMsINC code: MMs01851644
Type: Ionized
Formula: C22H26N5O3+
SMILES:   O(C(=O)c1[nH]c2c(ccc(c2)C)c1NC(=O)C[NH+]1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C22H25N5O3/c1-15-6-7-16-17(13-15)24-21(22(29)30-2)20(16)25-19(28)14-26-9-11-27(12-10-26)18-5-3-4-8-23-18/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -3.68265  SlogP: 1.00152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387929  Sterimol/B1: 2.28314  Sterimol/B2: 3.5904  Sterimol/B3: 3.9198
  Sterimol/B4: 11.0184  Sterimol/L: 19.5131 
 
 Surface and Volume Properties
  Accessible surface: 719.349  Positive charged surface: 529.221  Negative charged surface: 184.132  Volume: 395.25
  Hydrophobic surface: 584.423  Hydrophilic surface: 134.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01851643
IBS-ZINC02400353