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IFLAB-ZINC05147906

MMsINC code: MMs02073318

Type: Ionized
Formula: C22H31N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH+](CC1)CC(C)C)C
InChI:   InChI=1/C22H30N6O2/c1-15(2)13-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)14-17-8-6-5-7-16(17)3/h5-8,15H,9-14H2,1-4H3,(H,24,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -4.31838  SlogP: 1.16672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116214  Sterimol/B1: 2.68603  Sterimol/B2: 3.77935  Sterimol/B3: 5.2743
  Sterimol/B4: 7.73062  Sterimol/L: 17.5371 
 
 Surface and Volume Properties
  Accessible surface: 650.78  Positive charged surface: 481.849  Negative charged surface: 168.931  Volume: 411.375
  Hydrophobic surface: 458.043  Hydrophilic surface: 192.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02073317
IFLAB-ZINC05147906