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CHEMBLOCK-ZINC00626425

 MMsINC code: MMs00505843
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H26N2O3/c1-15(2)17-8-10-18(11-9-17)23-22(16(3)28)24(29)25(30)27(23)13-12-19-14-26-21-7-5-4-6-20(19)21/h4-11,14-15,22-23,26H,12-13H2,1-3H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.62403  SlogP: 4.28707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167923  Sterimol/B1: 2.48732  Sterimol/B2: 3.73419  Sterimol/B3: 4.99049
  Sterimol/B4: 11.4054  Sterimol/L: 15.0265 
 
 Surface and Volume Properties
  Accessible surface: 690.726  Positive charged surface: 400.317  Negative charged surface: 286.169  Volume: 400.125
  Hydrophobic surface: 501.493  Hydrophilic surface: 189.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00505845
CHEMBLOCK-ZINC00626425


MMs00505844
CHEMBLOCK-ZINC00626425


MMs00505846
CHEMBLOCK-ZINC00626425