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CHEMDIV-ZINC04876263

 MMsINC code: MMs00959605
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C23H23N3O5/c27-21(12-17-16-3-1-2-4-18(16)24-22(17)23(28)29)26-9-7-25(8-10-26)13-15-5-6-19-20(11-15)31-14-30-19/h1-6,11,24H,7-10,12-14H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -3.66844  SlogP: 2.74807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769911  Sterimol/B1: 2.53865  Sterimol/B2: 3.71711  Sterimol/B3: 5.34258
  Sterimol/B4: 9.12753  Sterimol/L: 20.0452 
 
 Surface and Volume Properties
  Accessible surface: 685.215  Positive charged surface: 460.604  Negative charged surface: 221.28  Volume: 387.875
  Hydrophobic surface: 491.268  Hydrophilic surface: 193.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.