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ASINEX-ZINC04535639

 MMsINC code: MMs00349291
Type: Ionized
Formula: C17H23N2O5+
SMILES:   O(C)c1ccc(cc1)C\1N(CC[NH2+]CCO)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C17H22N2O5/c1-11(21)14-15(12-3-5-13(24-2)6-4-12)19(17(23)16(14)22)9-7-18-8-10-20/h3-6,15,18,20-21H,7-10H2,1-2H3/p+1/b14-11-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.38 g/mol  logS: -1.69245  SlogP: -0.3692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118061  Sterimol/B1: 2.79776  Sterimol/B2: 4.99028  Sterimol/B3: 5.35078
  Sterimol/B4: 7.88477  Sterimol/L: 14.8524 
 
 Surface and Volume Properties
  Accessible surface: 588.423  Positive charged surface: 429.347  Negative charged surface: 159.076  Volume: 321.625
  Hydrophobic surface: 394.517  Hydrophilic surface: 193.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00349285
ASINEX-ZINC04535639