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CHEMSTAR-ZINC04181260

 MMsINC code: MMs01110675
Type: Neutral
Formula: C27H24N7+
SMILES:   [nH+]1c2c(cc(\C=C(\C#N)/c3nn(c(N)c3C#N)-c3ccccc3)c1N1CCCCC1)
cccc2
InChI:   InChI=1/C27H23N7/c28-17-21(25-23(18-29)26(30)34(32-25)22-10-3-1-4-11-22)16-20-15-19-9-5-6-12-24(19)31-27(20)33-13-7-2-8-14-33/h1,3-6,9-12,15-16H,2,7-8,13-14,30H2/p+1/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.538 g/mol  logS: -6.26599  SlogP: 4.34797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129098  Sterimol/B1: 3.03128  Sterimol/B2: 5.36563  Sterimol/B3: 6.38226
  Sterimol/B4: 7.19241  Sterimol/L: 19.1486 
 
 Surface and Volume Properties
  Accessible surface: 714.724  Positive charged surface: 430.847  Negative charged surface: 279.494  Volume: 442.625
  Hydrophobic surface: 537.564  Hydrophilic surface: 177.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01110676
CHEMSTAR-ZINC04181260