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IBS-ZINC02129741

 MMsINC code: MMs01792422
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C17H21N3O4/c1-11(2)15(16(23)18-9-5-8-14(21)22)20-10-19-13-7-4-3-6-12(13)17(20)24/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,18,23)(H,21,22)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -3.22504  SlogP: 0.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845744  Sterimol/B1: 2.89069  Sterimol/B2: 3.45026  Sterimol/B3: 4.06284
  Sterimol/B4: 7.32181  Sterimol/L: 17.6352 
 
 Surface and Volume Properties
  Accessible surface: 581.884  Positive charged surface: 347.995  Negative charged surface: 233.889  Volume: 314.5
  Hydrophobic surface: 366.567  Hydrophilic surface: 215.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01792421
IBS-ZINC02129741