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MDPI-ZINC03845433

 MMsINC code: MMs02178753
Type: Neutral
Formula: C34H40ClN2+
SMILES:   ClC=1/C(/CCCC=1\C=C/C1=[N+](c2c(cc(cc2)C)C1(C)C)C)=C\C=C/1\N
(c2c(cc(cc2)C)C\1(C)C)C
InChI:   InChI=1/C34H40ClN2/c1-22-12-16-28-26(20-22)33(3,4)30(36(28)7)18-14-24-10-9-11-25(32(24)35)15-19-31-34(5,6)27-21-23(2)13-17-29(27)37(31)8/h12-21H,9-11H2,1-8H3/q+1

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Potential Energy
Epot(MMFF94)=403.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.161 g/mol  logS: -8.92129  SlogP: 8.88924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246229  Sterimol/B1: 4.51976  Sterimol/B2: 5.2191  Sterimol/B3: 6.64718
  Sterimol/B4: 6.78629  Sterimol/L: 16.4517 
 
 Surface and Volume Properties
  Accessible surface: 758.219  Positive charged surface: 528.177  Negative charged surface: 230.042  Volume: 519.875
  Hydrophobic surface: 704.159  Hydrophilic surface: 54.06
 
 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.