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CHEMBLOCK-ZINC04708946

 MMsINC code: MMs00571725
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(C)c1ccc(-n2c3c(c(C(OCC)=O)c2C)c(CN2CCCCC2)c(O)cc3)cc1
InChI:   InChI=1/C25H30N2O4/c1-4-31-25(29)23-17(2)27(18-8-10-19(30-3)11-9-18)21-12-13-22(28)20(24(21)23)16-26-14-6-5-7-15-26/h8-13,28H,4-7,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.72901  SlogP: 5.08212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842046  Sterimol/B1: 2.10969  Sterimol/B2: 3.691  Sterimol/B3: 4.61538
  Sterimol/B4: 9.51306  Sterimol/L: 18.3697 
 
 Surface and Volume Properties
  Accessible surface: 677.555  Positive charged surface: 481.753  Negative charged surface: 191.251  Volume: 419
  Hydrophobic surface: 575.247  Hydrophilic surface: 102.308
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00571726
CHEMBLOCK-ZINC04708946