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PUBCHEM-ZINC05021857

 MMsINC code: MMs03190249
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C(N\C(=C/c1ccc(cc1)C)\C(=O)NCc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-17-5-9-19(10-6-17)14-22(24(29)26-16-20-4-3-13-25-15-20)27-23(28)21-11-7-18(2)8-12-21/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.50045  SlogP: 4.05214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467697  Sterimol/B1: 2.42131  Sterimol/B2: 3.27495  Sterimol/B3: 3.93723
  Sterimol/B4: 10.5716  Sterimol/L: 19.0864 
 
 Surface and Volume Properties
  Accessible surface: 692.778  Positive charged surface: 422.935  Negative charged surface: 269.843  Volume: 386.125
  Hydrophobic surface: 609.206  Hydrophilic surface: 83.572
 
 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: no related molecules available.