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IBS-ZINC02127171

 MMsINC code: MMs01791757
Type: Ionized
Formula: C19H22N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C19H23N3O4/c1-2-3-9-15(18(24)21-11-6-10-16(21)19(25)26)22-12-20-14-8-5-4-7-13(14)17(22)23/h4-5,7-8,12,15-16H,2-3,6,9-11H2,1H3,(H,25,26)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -4.41641  SlogP: 1.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144625  Sterimol/B1: 2.50813  Sterimol/B2: 3.5898  Sterimol/B3: 4.27128
  Sterimol/B4: 10.8419  Sterimol/L: 15.173 
 
 Surface and Volume Properties
  Accessible surface: 610.172  Positive charged surface: 374.685  Negative charged surface: 235.487  Volume: 339
  Hydrophobic surface: 444.365  Hydrophilic surface: 165.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01791756
IBS-ZINC02127171