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ASINEX-ZINC04380819

 MMsINC code: MMs00328300
Type: Neutral
Formula: C20H19N3O7
SMILES:   O(CCOC(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(O)cc1)c1ccccc
1
InChI:   InChI=1/C20H19N3O7/c1-12-17(19(25)30-10-9-29-14-5-3-2-4-6-14)18(22-20(26)21-12)13-7-8-16(24)15(11-13)23(27)28/h2-8,11,18,24H,9-10H2,1H3,(H2,21,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.386 g/mol  logS: -4.79056  SlogP: 2.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149121  Sterimol/B1: 2.49802  Sterimol/B2: 3.1709  Sterimol/B3: 5.33193
  Sterimol/B4: 8.77946  Sterimol/L: 15.7985 
 
 Surface and Volume Properties
  Accessible surface: 607.8  Positive charged surface: 361.308  Negative charged surface: 246.491  Volume: 358.375
  Hydrophobic surface: 405.375  Hydrophilic surface: 202.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.