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NANOSIN-ZINC02022826

 MMsINC code: MMs02201218
Type: Neutral
Formula: C31H19N3O5
SMILES:   O=C1N(c2ccccc2C(=O)N(c2cc3c(cc2)cccc3)c2ccccc2)C(=O)c2c1c([N
+](=O)[O-])ccc2
InChI:   InChI=1/C31H19N3O5/c35-29(32(22-11-2-1-3-12-22)23-18-17-20-9-4-5-10-21(20)19-23)24-13-6-7-15-26(24)33-30(36)25-14-8-16-27(34(38)39)28(25)31(33)37/h1-19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.509 g/mol  logS: -10.1146  SlogP: 6.5271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164934  Sterimol/B1: 3.9003  Sterimol/B2: 4.47255  Sterimol/B3: 5.46744
  Sterimol/B4: 11.8425  Sterimol/L: 15.0172 
 
 Surface and Volume Properties
  Accessible surface: 738.444  Positive charged surface: 350.651  Negative charged surface: 376.979  Volume: 457.375
  Hydrophobic surface: 608.865  Hydrophilic surface: 129.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.