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CHEMBLOCK-ZINC01443728

 MMsINC code: MMs00527629
Type: Neutral
Formula: C23H23N3O5
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)N(C1CC(=O)Nc1ccc(cc1)C(OC)=O)C1CC1
InChI:   InChI=1/C23H23N3O5/c1-14-3-9-18(10-4-14)26-21(28)19(25(23(26)30)17-11-12-17)13-20(27)24-16-7-5-15(6-8-16)22(29)31-2/h3-10,17,19H,11-13H2,1-2H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.03874  SlogP: 3.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377328  Sterimol/B1: 3.84534  Sterimol/B2: 4.03946  Sterimol/B3: 4.10408
  Sterimol/B4: 5.38135  Sterimol/L: 22.4061 
 
 Surface and Volume Properties
  Accessible surface: 694.153  Positive charged surface: 443.245  Negative charged surface: 250.908  Volume: 392.25
  Hydrophobic surface: 542.053  Hydrophilic surface: 152.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.