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CHEMDIV-ZINC06796820

 MMsINC code: MMs01025480
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1c2cccnc2N(CCCC(=O)NCCCOC)C(=O)C1c1ccccc1
InChI:   InChI=1/C21H25N3O4/c1-27-15-7-13-22-18(25)11-6-14-24-20-17(10-5-12-23-20)28-19(21(24)26)16-8-3-2-4-9-16/h2-5,8-10,12,19H,6-7,11,13-15H2,1H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.10189  SlogP: 2.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824934  Sterimol/B1: 3.57602  Sterimol/B2: 5.35369  Sterimol/B3: 5.63221
  Sterimol/B4: 5.77235  Sterimol/L: 19.661 
 
 Surface and Volume Properties
  Accessible surface: 689.397  Positive charged surface: 505.116  Negative charged surface: 184.281  Volume: 373.5
  Hydrophobic surface: 583.216  Hydrophilic surface: 106.181
 
 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.