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CHEMDIV-ZINC06738024

 MMsINC code: MMs01006309
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1CCN(CC1)c1cc(NCCOC)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C21H21N3O4/c1-26-9-6-22-15-12-16(24-7-10-27-11-8-24)19-18-17(15)20(25)13-4-2-3-5-14(13)21(18)28-23-19/h2-5,12,22H,6-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.85839  SlogP: 2.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666727  Sterimol/B1: 2.16112  Sterimol/B2: 2.96017  Sterimol/B3: 4.19791
  Sterimol/B4: 11.7687  Sterimol/L: 15.8146 
 
 Surface and Volume Properties
  Accessible surface: 632.382  Positive charged surface: 466.874  Negative charged surface: 159.277  Volume: 348.125
  Hydrophobic surface: 529.191  Hydrophilic surface: 103.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.