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NCID-ZINC05389911

 MMsINC code: MMs02458091
Type: Neutral
Formula: C29H32IN2+
SMILES:   I\C(=C/C=C/C1=[N+](c2c(cccc2)C1(C)C)C)\C=C\C=C/1\N(c2c(cccc2
)C\1(C)C)C
InChI:   InChI=1/C29H32IN2/c1-28(2)22-15-7-9-17-24(22)31(5)26(28)19-11-13-21(30)14-12-20-27-29(3,4)23-16-8-10-18-25(23)32(27)6/h7-20H,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.493 g/mol  logS: -8.56936  SlogP: 7.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182496  Sterimol/B1: 2.38684  Sterimol/B2: 3.16891  Sterimol/B3: 4.86947
  Sterimol/B4: 6.13188  Sterimol/L: 23.5375 
 
 Surface and Volume Properties
  Accessible surface: 764.846  Positive charged surface: 459.843  Negative charged surface: 305.004  Volume: 476.875
  Hydrophobic surface: 701.305  Hydrophilic surface: 63.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.