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NCID-ZINC04411277

 MMsINC code: MMs02385924
Type: Neutral
Formula: C23H38N8+2
SMILES:   [NH+](CCNc1nc(nc2n(ncc12)-c1ccccc1)NCC[NH+](CC)CC)(CC)CC
InChI:   InChI=1/C23H36N8/c1-5-29(6-2)16-14-24-21-20-18-26-31(19-12-10-9-11-13-19)22(20)28-23(27-21)25-15-17-30(7-3)8-4/h9-13,18H,5-8,14-17H2,1-4H3,(H2,24,25,27,28)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.613 g/mol  logS: -4.61459  SlogP: 0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707077  Sterimol/B1: 2.14132  Sterimol/B2: 6.10258  Sterimol/B3: 6.21131
  Sterimol/B4: 10.2377  Sterimol/L: 19.2639 
 
 Surface and Volume Properties
  Accessible surface: 811.682  Positive charged surface: 613.36  Negative charged surface: 193.729  Volume: 458.125
  Hydrophobic surface: 612.379  Hydrophilic surface: 199.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02385925
NCID-ZINC04411277