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IBS-ZINC04844314

 MMsINC code: MMs01901164
Type: Neutral
Formula: C23H26N4O4
SMILES:   O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NCCCN(C)C)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C23H26N4O4/c1-26(2)17-7-16-24-23(29)21(11-6-10-18-8-4-3-5-9-18)25-22(28)19-12-14-20(15-13-19)27(30)31/h3-6,8-15H,7,16-17H2,1-2H3,(H,24,29)(H,25,28)/b10-6+,21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.485 g/mol  logS: -5.75201  SlogP: 2.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347763  Sterimol/B1: 2.15826  Sterimol/B2: 3.46458  Sterimol/B3: 4.10276
  Sterimol/B4: 12.8353  Sterimol/L: 19.8491 
 
 Surface and Volume Properties
  Accessible surface: 760.914  Positive charged surface: 450.452  Negative charged surface: 310.462  Volume: 411.125
  Hydrophobic surface: 610.039  Hydrophilic surface: 150.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01901165
IBS-ZINC04844314