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MDPI-ZINC04265636

 MMsINC code: MMs02185317
Type: Neutral
Formula: C33H33N2+
SMILES:   [N+]1(c2cc(\N=C\c3ccccc3)c(cc2CC1c1ccccc1)\C=C\c1ccccc1)(CC)
CC
InChI:   InChI=1/C33H33N2/c1-3-35(4-2)32(28-18-12-7-13-19-28)23-30-22-29(21-20-26-14-8-5-9-15-26)31(24-33(30)35)34-25-27-16-10-6-11-17-27/h5-22,24-25,32H,3-4,23H2,1-2H3/q+1/b21-20+,34-25+/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.641 g/mol  logS: -8.27357  SlogP: 8.34757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774003  Sterimol/B1: 2.19992  Sterimol/B2: 6.91999  Sterimol/B3: 7.18196
  Sterimol/B4: 8.71811  Sterimol/L: 18.9233 
 
 Surface and Volume Properties
  Accessible surface: 782.979  Positive charged surface: 456.276  Negative charged surface: 326.703  Volume: 483.125
  Hydrophobic surface: 725.485  Hydrophilic surface: 57.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.