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IBS-ZINC02259537

 MMsINC code: MMs01817300
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1415 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: 0.152082  Sterimol/B1: 2.47864  Sterimol/B2: 6.02077  Sterimol/B3: 6.7974
  Sterimol/B4: 7.38534  Sterimol/L: 14.8966 
 
 Surface and Volume Properties
  Accessible surface: 671.406  Positive charged surface: 519.828  Negative charged surface: 151.578  Volume: 413.125
  Hydrophobic surface: 513.3  Hydrophilic surface: 158.106
 
 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:


MMs01817299
IBS-ZINC02259537