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PUBCHEM-ZINC00622267

 MMsINC code: MMs02714487
Type: Neutral
Formula: C26H26N3O+
SMILES:   O1C=2C(C=C3C4=[N+](CCCC=24)CCC3)=C(c2c1c1CCCN3CCCc(c13)c2)C#
N
InChI:   InChI=1/C26H26N3O/c27-15-22-20-13-16-5-1-9-28-11-3-7-18(23(16)28)25(20)30-26-19-8-4-12-29-10-2-6-17(24(19)29)14-21(22)26/h13-14H,1-12H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.514 g/mol  logS: -5.48494  SlogP: 4.29012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250885  Sterimol/B1: 2.8879  Sterimol/B2: 3.28418  Sterimol/B3: 4.55884
  Sterimol/B4: 7.46976  Sterimol/L: 16.91 
 
 Surface and Volume Properties
  Accessible surface: 634.735  Positive charged surface: 488.618  Negative charged surface: 140.581  Volume: 388.375
  Hydrophobic surface: 554.361  Hydrophilic surface: 80.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.