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IBS-ZINC02259538

 MMsINC code: MMs01817302
Type: Ionized
Formula: C22H29N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)c1ccccc1)CC)N1CC[NH+](CC1)C
)C
InChI:   InChI=1/C22H28N6O3/c1-5-16(18(29)15-9-7-6-8-10-15)28-17-19(25(3)22(31)26(4)20(17)30)23-21(28)27-13-11-24(2)12-14-27/h6-10,16H,5,11-14H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.513 g/mol  logS: -3.86805  SlogP: 0.7891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152701  Sterimol/B1: 2.47831  Sterimol/B2: 6.00344  Sterimol/B3: 6.79615
  Sterimol/B4: 7.40139  Sterimol/L: 14.9091 
 
 Surface and Volume Properties
  Accessible surface: 673.618  Positive charged surface: 522.445  Negative charged surface: 151.173  Volume: 417.25
  Hydrophobic surface: 514.126  Hydrophilic surface: 159.492
 
 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:


MMs01817301
IBS-ZINC02259538