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NCID-ZINC05351095

 MMsINC code: MMs02453947
Type: Neutral
Formula: C25H19N2O4+
SMILES:   O(C(=O)C)c1ccc(N2C(=O)C3C(C4[n+]5c(C3c3c4cccc3)cccc5)C2=O)cc
1
InChI:   InChI=1/C25H19N2O4/c1-14(28)31-16-11-9-15(10-12-16)27-24(29)21-20-17-6-2-3-7-18(17)23(22(21)25(27)30)26-13-5-4-8-19(20)26/h2-13,20-23H,1H3/q+1/t20-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -4.39108  SlogP: 2.849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101326  Sterimol/B1: 3.956  Sterimol/B2: 4.24754  Sterimol/B3: 4.31532
  Sterimol/B4: 6.45089  Sterimol/L: 18.1332 
 
 Surface and Volume Properties
  Accessible surface: 648.032  Positive charged surface: 367.997  Negative charged surface: 280.035  Volume: 374.75
  Hydrophobic surface: 532.647  Hydrophilic surface: 115.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.