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PUBCHEM-ZINC05044820

 MMsINC code: MMs03192693
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCn1ccnc1
InChI:   InChI=1/C23H24N4O3/c1-30-20-10-8-18(9-11-20)16-21(26-22(28)19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.58757  SlogP: 3.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371278  Sterimol/B1: 3.59551  Sterimol/B2: 3.80137  Sterimol/B3: 4.25266
  Sterimol/B4: 8.15542  Sterimol/L: 20.5895 
 
 Surface and Volume Properties
  Accessible surface: 719.855  Positive charged surface: 479.877  Negative charged surface: 239.979  Volume: 395.125
  Hydrophobic surface: 609.665  Hydrophilic surface: 110.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.