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NCID-ZINC04748027

 MMsINC code: MMs02400099
Type: Ionized
Formula: C21H27N4O5+
SMILES:   O(C)c1cc2c(nc3c(ccc([N+](=O)[O-])c3)c2NCC[NH2+]CC(O)(C)C)cc1
OC
InChI:   InChI=1/C21H26N4O5/c1-21(2,26)12-22-7-8-23-20-14-6-5-13(25(27)28)9-16(14)24-17-11-19(30-4)18(29-3)10-15(17)20/h5-6,9-11,22,26H,7-8,12H2,1-4H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -4.70198  SlogP: 2.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592361  Sterimol/B1: 3.42035  Sterimol/B2: 3.75733  Sterimol/B3: 7.16913
  Sterimol/B4: 8.65001  Sterimol/L: 18.1394 
 
 Surface and Volume Properties
  Accessible surface: 722.128  Positive charged surface: 500.527  Negative charged surface: 211.916  Volume: 395.625
  Hydrophobic surface: 489.624  Hydrophilic surface: 232.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02400098
NCID-ZINC04748027