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NCID-ZINC05844308

 MMsINC code: MMs02506330
Type: Neutral
Formula: C31H26N6O4
SMILES:   O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCCCCNc2c3c(nc4c2cccc4)cccc3
[N+](=O)[O-])ccc1
InChI:   InChI=1/C31H26N6O4/c38-36(39)26-16-8-14-24-28(26)30(20-10-2-4-12-22(20)34-24)32-18-6-1-7-19-33-31-21-11-3-5-13-23(21)35-25-15-9-17-27(29(25)31)37(40)41/h2-5,8-17H,1,6-7,18-19H2,(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=290.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.587 g/mol  logS: -9.82835  SlogP: 7.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040915  Sterimol/B1: 2.51181  Sterimol/B2: 3.5394  Sterimol/B3: 3.83502
  Sterimol/B4: 9.6463  Sterimol/L: 19.4224 
 
 Surface and Volume Properties
  Accessible surface: 797.564  Positive charged surface: 422.924  Negative charged surface: 360.346  Volume: 499.625
  Hydrophobic surface: 619.003  Hydrophilic surface: 178.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.