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IBS-ZINC05557429

 MMsINC code: MMs01955837
Type: Ionized
Formula: C22H34N5O+
SMILES:   O(C)c1c2c3ncnc(NCCC[NH+](CCCC)CCCC)c3[nH]c2ccc1
InChI:   InChI=1/C22H33N5O/c1-4-6-13-27(14-7-5-2)15-9-12-23-22-21-20(24-16-25-22)19-17(26-21)10-8-11-18(19)28-3/h8,10-11,16,26H,4-7,9,12-15H2,1-3H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -4.71489  SlogP: 3.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05313  Sterimol/B1: 2.15626  Sterimol/B2: 2.4263  Sterimol/B3: 5.999
  Sterimol/B4: 10.7426  Sterimol/L: 19.8003 
 
 Surface and Volume Properties
  Accessible surface: 763.61  Positive charged surface: 601.297  Negative charged surface: 156.334  Volume: 410.75
  Hydrophobic surface: 604.633  Hydrophilic surface: 158.977
 
 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:


MMs01955836
IBS-ZINC05557429