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IBS-ZINC02126838

 MMsINC code: MMs01791677
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C19H25N3O4/c1-11(2)9-15(19(25)26)21-17(23)16(12(3)4)22-10-20-14-8-6-5-7-13(14)18(22)24/h5-8,10-12,15-16H,9H2,1-4H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -4.44032  SlogP: 2.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141805  Sterimol/B1: 2.26425  Sterimol/B2: 3.0216  Sterimol/B3: 5.84704
  Sterimol/B4: 7.79885  Sterimol/L: 15.8486 
 
 Surface and Volume Properties
  Accessible surface: 609.116  Positive charged surface: 378.195  Negative charged surface: 230.921  Volume: 350.375
  Hydrophobic surface: 388.061  Hydrophilic surface: 221.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01791678
IBS-ZINC02126838