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ASINEX-ZINC04832615

 MMsINC code: MMs00375642
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(CC=C)c1cc([N+](=O)[O-])ccc1N=C1C=C(C(C)(C)C)C(=O)C(=C1)C(C
)(C)C
InChI:   InChI=1/C23H28N2O4/c1-8-11-29-20-14-16(25(27)28)9-10-19(20)24-15-12-17(22(2,3)4)21(26)18(13-15)23(5,6)7/h8-10,12-14H,1,11H2,2-7H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -7.79441  SlogP: 5.7598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15545  Sterimol/B1: 2.72223  Sterimol/B2: 2.89554  Sterimol/B3: 5.68962
  Sterimol/B4: 8.95017  Sterimol/L: 15.3641 
 
 Surface and Volume Properties
  Accessible surface: 682.399  Positive charged surface: 391.159  Negative charged surface: 291.24  Volume: 393.875
  Hydrophobic surface: 415.307  Hydrophilic surface: 267.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.