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ASINEX-ZINC04908979

 MMsINC code: MMs00402807
Type: Neutral
Formula: C21H24N4O5
SMILES:   O(C)c1cc(ccc1)C(=O)NC1CCN(CC1)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C21H24N4O5/c1-30-17-6-4-5-15(13-17)21(27)22-16-9-11-24(12-10-16)14-20(26)23-18-7-2-3-8-19(18)25(28)29/h2-8,13,16H,9-12,14H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -4.81832  SlogP: 2.4363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447939  Sterimol/B1: 3.08744  Sterimol/B2: 3.4686  Sterimol/B3: 5.15785
  Sterimol/B4: 6.562  Sterimol/L: 21.5715 
 
 Surface and Volume Properties
  Accessible surface: 698.282  Positive charged surface: 443.164  Negative charged surface: 255.118  Volume: 380
  Hydrophobic surface: 551.852  Hydrophilic surface: 146.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00402808
ASINEX-ZINC04908979