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NCID-ZINC05353456

 MMsINC code: MMs02454595
Type: Neutral
Formula: C32H28Cl2N4O4
SMILES:   Clc1cc2c([n+]([O-])c3c(cc(OC)cc3)c2NCCCCNc2c3cc(OC)ccc3[n+](
[O-])c3c2ccc(Cl)c3)cc1
InChI:   InChI=1/C32H28Cl2N4O4/c1-41-21-8-12-29-25(17-21)31(23-9-5-20(34)16-30(23)38(29)40)35-13-3-4-14-36-32-24-15-19(33)6-10-27(24)37(39)28-11-7-22(42-2)18-26(28)32/h5-12,15-18,35-36H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=273.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 603.506 g/mol  logS: -10.282  SlogP: 7.1944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178587  Sterimol/B1: 2.62023  Sterimol/B2: 3.58364  Sterimol/B3: 3.74649
  Sterimol/B4: 12.7712  Sterimol/L: 19.6779 
 
 Surface and Volume Properties
  Accessible surface: 913.107  Positive charged surface: 500.379  Negative charged surface: 394.661  Volume: 539.375
  Hydrophobic surface: 797.859  Hydrophilic surface: 115.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.