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CHEMDIV-ZINC03959255

 MMsINC code: MMs00921915
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1ccccc1-c1nn2c(N(CC)C(C)=C(CCC(OCC)=O)C2=O)c1
InChI:   InChI=1/C21H25N3O4/c1-5-23-14(3)15(11-12-20(25)28-6-2)21(26)24-19(23)13-17(22-24)16-9-7-8-10-18(16)27-4/h7-10,13H,5-6,11-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.35006  SlogP: 3.6561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0429418  Sterimol/B1: 2.39021  Sterimol/B2: 2.54156  Sterimol/B3: 4.73363
  Sterimol/B4: 9.98922  Sterimol/L: 20.008 
 
 Surface and Volume Properties
  Accessible surface: 679.896  Positive charged surface: 459.757  Negative charged surface: 220.139  Volume: 370.75
  Hydrophobic surface: 529.138  Hydrophilic surface: 150.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.