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NCID-ZINC05045563

 MMsINC code: MMs02431173
Type: Neutral
Formula: C36H38N4O4+2
SMILES:   O=C1N(CC[N+](Cc2ccccc2)(C)C)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CC
[N+](Cc2ccccc2)(C)C)C1=O
InChI:   InChI=1/C36H38N4O4/c1-39(2,23-25-11-7-5-8-12-25)21-19-37-33(41)27-15-17-29-32-30(18-16-28(31(27)32)34(37)42)36(44)38(35(29)43)20-22-40(3,4)24-26-13-9-6-10-14-26/h5-18H,19-24H2,1-4H3/q+2

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Potential Energy
Epot(MMFF94)=191.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.724 g/mol  logS: -7.43328  SlogP: 5.1178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336863  Sterimol/B1: 2.85058  Sterimol/B2: 3.63996  Sterimol/B3: 4.1806
  Sterimol/B4: 6.04006  Sterimol/L: 28.5916 
 
 Surface and Volume Properties
  Accessible surface: 893.491  Positive charged surface: 590.268  Negative charged surface: 292.401  Volume: 569.875
  Hydrophobic surface: 712.255  Hydrophilic surface: 181.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.