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NCID-ZINC01706939

 MMsINC code: MMs02335344
Type: Neutral
Formula: C21H33N4+
SMILES:   [NH+](CCCC(Nc1nc(C)c(-c2ccccc2)c(n1)C)C)(CC)CC
InChI:   InChI=1/C21H32N4/c1-6-25(7-2)15-11-12-16(3)22-21-23-17(4)20(18(5)24-21)19-13-9-8-10-14-19/h8-10,13-14,16H,6-7,11-12,15H2,1-5H3,(H,22,23,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.523 g/mol  logS: -4.99777  SlogP: 3.26574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10512  Sterimol/B1: 2.09543  Sterimol/B2: 4.23927  Sterimol/B3: 5.10225
  Sterimol/B4: 9.45454  Sterimol/L: 18.1377 
 
 Surface and Volume Properties
  Accessible surface: 701.824  Positive charged surface: 517.493  Negative charged surface: 184.043  Volume: 384
  Hydrophobic surface: 592.067  Hydrophilic surface: 109.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02335345
NCID-ZINC01706939