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IBS-ZINC02136159

 MMsINC code: MMs01793926
Type: Ionized
Formula: C21H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NCCCC(=O)[O-]
InChI:   InChI=1/C21H21N3O4/c25-19(26)11-6-12-22-20(27)18(13-15-7-2-1-3-8-15)24-14-23-17-10-5-4-9-16(17)21(24)28/h1-5,7-10,14,18H,6,11-13H2,(H,22,27)(H,25,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.408 g/mol  logS: -4.32366  SlogP: 1.05977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106139  Sterimol/B1: 2.21551  Sterimol/B2: 3.54301  Sterimol/B3: 4.25708
  Sterimol/B4: 9.40453  Sterimol/L: 18.1011 
 
 Surface and Volume Properties
  Accessible surface: 650.519  Positive charged surface: 361.874  Negative charged surface: 288.645  Volume: 359
  Hydrophobic surface: 463.235  Hydrophilic surface: 187.284
 
 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:


MMs01793925
IBS-ZINC02136159