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IBS-ZINC05443534

 MMsINC code: MMs01947407
Type: Ionized
Formula: C23H36N5O+
SMILES:   O(CC)c1cc2c3ncnc(NCCC[NH+](CCCC)CCCC)c3[nH]c2cc1
InChI:   InChI=1/C23H35N5O/c1-4-7-13-28(14-8-5-2)15-9-12-24-23-22-21(25-17-26-23)19-16-18(29-6-3)10-11-20(19)27-22/h10-11,16-17,27H,4-9,12-15H2,1-3H3,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.0421  SlogP: 3.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449605  Sterimol/B1: 2.16431  Sterimol/B2: 2.41906  Sterimol/B3: 6.66882
  Sterimol/B4: 10.7055  Sterimol/L: 22.5379 
 
 Surface and Volume Properties
  Accessible surface: 800.984  Positive charged surface: 616.699  Negative charged surface: 178.635  Volume: 431.875
  Hydrophobic surface: 613.309  Hydrophilic surface: 187.675
 
 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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MMs01947406
IBS-ZINC05443534