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IBS-ZINC02249470

 MMsINC code: MMs01814969
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CCN(C)C)C(=O)/C(/NC(=O)c1ccccc1)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-25(2)13-14-29-23(28)20(24-22(27)17-9-5-4-6-10-17)15-18-16-26(3)21-12-8-7-11-19(18)21/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.36025  SlogP: 3.4132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661632  Sterimol/B1: 3.51081  Sterimol/B2: 4.46386  Sterimol/B3: 5.45727
  Sterimol/B4: 7.44403  Sterimol/L: 17.6362 
 
 Surface and Volume Properties
  Accessible surface: 682.628  Positive charged surface: 456.267  Negative charged surface: 220.888  Volume: 391.5
  Hydrophobic surface: 614.026  Hydrophilic surface: 68.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01814970
IBS-ZINC02249470