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CHEMSTAR-ZINC04015318

 MMsINC code: MMs01086816
Type: Neutral
Formula: C28H37N3+2
SMILES:   [NH+]1(CCCCC1)Cc1c([nH]c(-c2ccccc2)c1C[NH+]1CCCCC1)-c1ccccc1
InChI:   InChI=1/C28H35N3/c1-5-13-23(14-6-1)27-25(21-30-17-9-3-10-18-30)26(22-31-19-11-4-12-20-31)28(29-27)24-15-7-2-8-16-24/h1-2,5-8,13-16,29H,3-4,9-12,17-22H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.625 g/mol  logS: -5.82088  SlogP: 4.0191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189606  Sterimol/B1: 2.38067  Sterimol/B2: 3.33633  Sterimol/B3: 7.11048
  Sterimol/B4: 7.65268  Sterimol/L: 15.3904 
 
 Surface and Volume Properties
  Accessible surface: 715.605  Positive charged surface: 548.402  Negative charged surface: 167.203  Volume: 456.125
  Hydrophobic surface: 672.768  Hydrophilic surface: 42.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs01086817
CHEMSTAR-ZINC04015318