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IBS-ZINC04899238

 MMsINC code: MMs01906466
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1c2c(OCC1C(=O)N\N=C/1\c3c(N(CCCC)C\1=O)cccc3)cccc2
InChI:   InChI=1/C21H21N3O4/c1-2-3-12-24-15-9-5-4-8-14(15)19(21(24)26)22-23-20(25)18-13-27-16-10-6-7-11-17(16)28-18/h4-11,18H,2-3,12-13H2,1H3,(H,23,25)/b22-19+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.40213  SlogP: 2.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305613  Sterimol/B1: 2.1125  Sterimol/B2: 3.1344  Sterimol/B3: 4.73393
  Sterimol/B4: 6.8682  Sterimol/L: 21.0412 
 
 Surface and Volume Properties
  Accessible surface: 659.024  Positive charged surface: 399.801  Negative charged surface: 259.223  Volume: 357
  Hydrophobic surface: 510.939  Hydrophilic surface: 148.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.