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NCID-ZINC05822697

 MMsINC code: MMs02502607
Type: Neutral
Formula: C26H28N5O3+
SMILES:   O=C(NCC[N+](Cc1ccc([N+](=O)[O-])cc1)(C)C)c1c2nc3c(cccc3C)c(N
)c2ccc1
InChI:   InChI=1/C26H27N5O3/c1-17-6-4-7-20-23(27)21-8-5-9-22(25(21)29-24(17)20)26(32)28-14-15-31(2,3)16-18-10-12-19(13-11-18)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)=194.032 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: 0.0264102  Sterimol/B1: 2.42774  Sterimol/B2: 3.61826  Sterimol/B3: 3.6185
  Sterimol/B4: 9.52495  Sterimol/L: 21.9123 
 
 Surface and Volume Properties
  Accessible surface: 740.224  Positive charged surface: 448.873  Negative charged surface: 280.449  Volume: 439
  Hydrophobic surface: 529.135  Hydrophilic surface: 211.089
 
 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.