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CHEMBLOCK-ZINC04728062

 MMsINC code: MMs00575038
Type: Neutral
Formula: C23H23N3O5
SMILES:   O1CCOc2c1cc(N1C(=O)C(NCCc3c4cc(OC)ccc4[nH]c3)CC1=O)cc2
InChI:   InChI=1/C23H23N3O5/c1-29-16-3-4-18-17(11-16)14(13-25-18)6-7-24-19-12-22(27)26(23(19)28)15-2-5-20-21(10-15)31-9-8-30-20/h2-5,10-11,13,19,24-25H,6-9,12H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -4.08524  SlogP: 2.41187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402833  Sterimol/B1: 3.5752  Sterimol/B2: 4.01978  Sterimol/B3: 4.16828
  Sterimol/B4: 6.99561  Sterimol/L: 21.5467 
 
 Surface and Volume Properties
  Accessible surface: 718.125  Positive charged surface: 497.036  Negative charged surface: 216.093  Volume: 388.125
  Hydrophobic surface: 557.46  Hydrophilic surface: 160.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.