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MDPI-ZINC03845432

 MMsINC code: MMs02178752
Type: Neutral
Formula: C32H36ClN2+
SMILES:   ClC=1/C(/CCCC=1\C=C/C1=[N+](c2c(cccc2)C1(C)C)C)=C/C=C/1\N(c2
c(cccc2)C\1(C)C)C
InChI:   InChI=1/C32H36ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h7-10,14-21H,11-13H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=266.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.107 g/mol  logS: -7.97345  SlogP: 8.2724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866612  Sterimol/B1: 2.92642  Sterimol/B2: 3.31112  Sterimol/B3: 6.0973
  Sterimol/B4: 7.46016  Sterimol/L: 19.6614 
 
 Surface and Volume Properties
  Accessible surface: 746.999  Positive charged surface: 493.118  Negative charged surface: 253.88  Volume: 496
  Hydrophobic surface: 680.628  Hydrophilic surface: 66.371
 
 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: 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.