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NCID-ZINC04990639

 MMsINC code: MMs02424696
Type: Neutral
Formula: C23H45N7+2
SMILES:   [NH+](CCCC(Nc1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C)C)(CC)CC
InChI:   InChI=1/C23H43N7/c1-7-28(8-2)15-11-13-19(5)27-22-21-23(25-17-24-22)30(18-26-21)20(6)14-12-16-29(9-3)10-4/h17-20H,7-16H2,1-6H3,(H,24,25,27)/p+2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.662 g/mol  logS: -3.99101  SlogP: 1.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362746  Sterimol/B1: 2.34864  Sterimol/B2: 4.15773  Sterimol/B3: 4.2647
  Sterimol/B4: 9.42154  Sterimol/L: 24.0677 
 
 Surface and Volume Properties
  Accessible surface: 840.741  Positive charged surface: 683.879  Negative charged surface: 156.861  Volume: 472.375
  Hydrophobic surface: 596.699  Hydrophilic surface: 244.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs02424697
NCID-ZINC04990639