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NCID-ZINC01557639

MMsINC code: MMs02220766

Type: Neutral
Formula: C26H21N2+
SMILES:   [n+]1(c2c(c3c(cc(N)cc3)c1-c1cc(ccc1)-c1ccccc1)cccc2)C
InChI:   InChI=1/C26H21N2/c1-28-25-13-6-5-12-23(25)22-15-14-21(27)17-24(22)26(28)20-11-7-10-19(16-20)18-8-3-2-4-9-18/h2-17H,27H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=159.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.468 g/mol  logS: -8.26336  SlogP: 6.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102763  Sterimol/B1: 1.99799  Sterimol/B2: 4.04858  Sterimol/B3: 4.33589
  Sterimol/B4: 9.14582  Sterimol/L: 17.043 
 
 Surface and Volume Properties
  Accessible surface: 612.148  Positive charged surface: 340.256  Negative charged surface: 247.975  Volume: 366.625
  Hydrophobic surface: 525.943  Hydrophilic surface: 86.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.