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PUBCHEM-ZINC05494453

 MMsINC code: MMs03286072
Type: Ionized
Formula: C25H39N5+2
SMILES:   [NH+](CCCN\C(=N\CCC[NH+](C)C)\c1ccccc1\N=C(/C)\c1ccccc1)(C)C
InChI:   InChI=1/C25H37N5/c1-21(22-13-7-6-8-14-22)28-24-16-10-9-15-23(24)25(26-17-11-19-29(2)3)27-18-12-20-30(4)5/h6-10,13-16H,11-12,17-20H2,1-5H3,(H,26,27)/p+2/b28-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.622 g/mol  logS: -4.00722  SlogP: 1.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17158  Sterimol/B1: 2.26198  Sterimol/B2: 3.7543  Sterimol/B3: 9.01772
  Sterimol/B4: 9.25123  Sterimol/L: 17.66 
 
 Surface and Volume Properties
  Accessible surface: 743.677  Positive charged surface: 612.708  Negative charged surface: 130.969  Volume: 464.125
  Hydrophobic surface: 617.145  Hydrophilic surface: 126.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03286071
PUBCHEM-ZINC05494453