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ASINEX-ZINC04611178

 MMsINC code: MMs00355899
Type: Ionized
Formula: C21H20N3O6-
SMILES:   O=C(N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NC(C(C)C)C(=O)[O-])c
1ccccc1
InChI:   InChI=1/C21H21N3O6/c1-13(2)18(21(27)28)23-20(26)17(22-19(25)15-8-4-3-5-9-15)12-14-7-6-10-16(11-14)24(29)30/h3-13,18H,1-2H3,(H,22,25)(H,23,26)(H,27,28)/p-1/b17-12+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.406 g/mol  logS: -5.82012  SlogP: 1.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100137  Sterimol/B1: 3.61218  Sterimol/B2: 4.76471  Sterimol/B3: 4.9852
  Sterimol/B4: 7.19061  Sterimol/L: 16.8345 
 
 Surface and Volume Properties
  Accessible surface: 654.552  Positive charged surface: 319.675  Negative charged surface: 334.877  Volume: 375.875
  Hydrophobic surface: 415.893  Hydrophilic surface: 238.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00355898
ASINEX-ZINC04611178