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IBS-ZINC02403160

MMsINC code: MMs01852621

Type: Ionized
Formula: C18H20N3O3-
SMILES:   o1c2c(nc(nc2NCCCCCC(=O)[O-])CC)c2c1cccc2
InChI:   InChI=1/C18H21N3O3/c1-2-14-20-16-12-8-5-6-9-13(12)24-17(16)18(21-14)19-11-7-3-4-10-15(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,22,23)(H,19,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -4.59385  SlogP: 2.66057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189086  Sterimol/B1: 2.07398  Sterimol/B2: 2.57181  Sterimol/B3: 3.41828
  Sterimol/B4: 9.95481  Sterimol/L: 19.7369 
 
 Surface and Volume Properties
  Accessible surface: 623.771  Positive charged surface: 410.693  Negative charged surface: 207.536  Volume: 314.625
  Hydrophobic surface: 443.576  Hydrophilic surface: 180.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01852620
IBS-ZINC02403160