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ENAMINE-ZINC06786888

 MMsINC code: MMs01696869
Type: Neutral
Formula: C24H21N4O3+
SMILES:   O1CCN(CC1)c1[nH+]c2c(cc1\C=C\c1nc3c(cc1)c([N+](=O)[O-])ccc3)
cccc2
InChI:   InChI=1/C24H20N4O3/c29-28(30)23-7-3-6-22-20(23)11-10-19(25-22)9-8-18-16-17-4-1-2-5-21(17)26-24(18)27-12-14-31-15-13-27/h1-11,16H,12-15H2/p+1/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.457 g/mol  logS: -6.25815  SlogP: 4.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498755  Sterimol/B1: 2.57981  Sterimol/B2: 2.91009  Sterimol/B3: 4.44352
  Sterimol/B4: 8.81884  Sterimol/L: 18.8894 
 
 Surface and Volume Properties
  Accessible surface: 659.624  Positive charged surface: 378.274  Negative charged surface: 270.568  Volume: 389.75
  Hydrophobic surface: 521.753  Hydrophilic surface: 137.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01696870
ENAMINE-ZINC06786888