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NCID-ZINC01574546

 MMsINC code: MMs02233658
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(Cc1ccccc1)c1cc(N\C=C(/NC(=O)c2ccccc2)\C(OCC)=O)ccc1
InChI:   InChI=1/C25H24N2O4/c1-2-30-25(29)23(27-24(28)20-12-7-4-8-13-20)17-26-21-14-9-15-22(16-21)31-18-19-10-5-3-6-11-19/h3-17,26H,2,18H2,1H3,(H,27,28)/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.01359  SlogP: 4.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025096  Sterimol/B1: 2.53141  Sterimol/B2: 2.53266  Sterimol/B3: 4.77959
  Sterimol/B4: 10.0373  Sterimol/L: 22.8268 
 
 Surface and Volume Properties
  Accessible surface: 767.378  Positive charged surface: 436.658  Negative charged surface: 330.721  Volume: 407.75
  Hydrophobic surface: 668.464  Hydrophilic surface: 98.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02233659
NCID-ZINC01574546