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NCID-ZINC05845739

 MMsINC code: MMs02506615
Type: Neutral
Formula: C26H28N5O3+
SMILES:   O=C(NCC[N+](Cc1ccccc1[N+](=O)[O-])(C)C)c1c2nc3c(cccc3C)c(N)c
2ccc1
InChI:   InChI=1/C26H27N5O3/c1-17-8-6-10-19-23(27)20-11-7-12-21(25(20)29-24(17)19)26(32)28-14-15-31(2,3)16-18-9-4-5-13-22(18)30(33)34/h4-13H,14-16H2,1-3H3,(H2-,27,28,29,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -6.17322  SlogP: 4.45962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131803  Sterimol/B1: 2.4135  Sterimol/B2: 3.48524  Sterimol/B3: 3.53807
  Sterimol/B4: 9.48202  Sterimol/L: 21.0976 
 
 Surface and Volume Properties
  Accessible surface: 726.042  Positive charged surface: 443.882  Negative charged surface: 273.004  Volume: 432.25
  Hydrophobic surface: 535.335  Hydrophilic surface: 190.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.