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IBS-ZINC02136226

 MMsINC code: MMs01793936
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CCC(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C17H21N3O4/c1-3-11(2)15(17(23)24)19-14(21)8-9-20-10-18-13-7-5-4-6-12(13)16(20)22/h4-7,10-11,15H,3,8-9H2,1-2H3,(H,19,21)(H,23,24)/p-1/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -3.53849  SlogP: 0.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847483  Sterimol/B1: 2.26684  Sterimol/B2: 2.63213  Sterimol/B3: 5.29389
  Sterimol/B4: 6.3344  Sterimol/L: 17.0073 
 
 Surface and Volume Properties
  Accessible surface: 573.989  Positive charged surface: 342.324  Negative charged surface: 231.666  Volume: 311.875
  Hydrophobic surface: 359.485  Hydrophilic surface: 214.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01793935
IBS-ZINC02136226