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CHEMDIV-ZINC06796304

 MMsINC code: MMs01025337
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1c2cccnc2N(CC(=O)NCCCOC(C)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C21H25N3O4/c1-15(2)27-13-7-12-22-18(25)14-24-20-17(10-6-11-23-20)28-19(21(24)26)16-8-4-3-5-9-16/h3-6,8-11,15,19H,7,12-14H2,1-2H3,(H,22,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.67262  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349979  Sterimol/B1: 2.93421  Sterimol/B2: 3.61143  Sterimol/B3: 4.10111
  Sterimol/B4: 7.36167  Sterimol/L: 20.8229 
 
 Surface and Volume Properties
  Accessible surface: 693.298  Positive charged surface: 471.098  Negative charged surface: 222.199  Volume: 373.125
  Hydrophobic surface: 547.434  Hydrophilic surface: 145.864
 
 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.