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NCID-ZINC06005554

 MMsINC code: MMs02515878
Type: Neutral
Formula: C33H27N5O5
SMILES:   O=C1N(CCNCCCNC(=O)c2cc(nc3c2cccc3)-c2ccccc2)C(=O)c2c3c1cc([N
+](=O)[O-])cc3ccc2
InChI:   InChI=1/C33H27N5O5/c39-31(26-20-29(21-8-2-1-3-9-21)36-28-13-5-4-11-24(26)28)35-15-7-14-34-16-17-37-32(40)25-12-6-10-22-18-23(38(42)43)19-27(30(22)25)33(37)41/h1-6,8-13,18-20,34H,7,14-17H2,(H,35,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.609 g/mol  logS: -9.49574  SlogP: 4.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396928  Sterimol/B1: 2.54091  Sterimol/B2: 5.18605  Sterimol/B3: 6.16737
  Sterimol/B4: 11.6285  Sterimol/L: 24.7038 
 
 Surface and Volume Properties
  Accessible surface: 911.489  Positive charged surface: 486.055  Negative charged surface: 403.804  Volume: 526.625
  Hydrophobic surface: 697.341  Hydrophilic surface: 214.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs02515879
NCID-ZINC06005554