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CHEMDIV-ZINC02941784

 MMsINC code: MMs00895743
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1CCOC12CCN(CC2)C(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C23H23N3O5/c1-29-17-6-4-5-16(15-17)26-21(27)19-8-3-2-7-18(19)20(24-26)22(28)25-11-9-23(10-12-25)30-13-14-31-23/h2-8,15H,9-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.06874  SlogP: 2.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121353  Sterimol/B1: 2.4428  Sterimol/B2: 2.44896  Sterimol/B3: 5.66586
  Sterimol/B4: 10.7859  Sterimol/L: 16.3427 
 
 Surface and Volume Properties
  Accessible surface: 679.321  Positive charged surface: 474.314  Negative charged surface: 205.008  Volume: 389
  Hydrophobic surface: 591.788  Hydrophilic surface: 87.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.