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NCID-ZINC04522488

 MMsINC code: MMs02389204
Type: Neutral
Formula: C25H29I2N2+
SMILES:   IC(C(I)\C=C\1/N(c2c(cccc2)C/1(C)C)C)C1=[N+](c2c(cccc2)C1(C)C
)C
InChI:   InChI=1/C25H29I2N2/c1-24(2)16-11-7-9-13-19(16)28(5)21(24)15-18(26)22(27)23-25(3,4)17-12-8-10-14-20(17)29(23)6/h7-15,18,22H,1-6H3/q+1/b21-15-/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=289.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 611.329 g/mol  logS: -8.79462  SlogP: 7.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105233  Sterimol/B1: 3.53463  Sterimol/B2: 4.15303  Sterimol/B3: 4.8862
  Sterimol/B4: 7.41393  Sterimol/L: 17.735 
 
 Surface and Volume Properties
  Accessible surface: 662.842  Positive charged surface: 358.198  Negative charged surface: 304.644  Volume: 446.875
  Hydrophobic surface: 597.943  Hydrophilic surface: 64.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.