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PUBCHEM-ZINC06517101

 MMsINC code: MMs03778122
Type: Neutral
Formula: C26H23N3O2
SMILES:   O1CCN(CC1)C(=O)\C(=C/c1ccc(cc1)-c1ccccc1)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H23N3O2/c30-26(29-14-16-31-17-15-29)22(25-27-23-8-4-5-9-24(23)28-25)18-19-10-12-21(13-11-19)20-6-2-1-3-7-20/h1-13,18H,14-17H2,(H,27,28)/b22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.67771  SlogP: 4.6293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837737  Sterimol/B1: 3.4486  Sterimol/B2: 4.13493  Sterimol/B3: 5.12589
  Sterimol/B4: 7.16457  Sterimol/L: 20.2129 
 
 Surface and Volume Properties
  Accessible surface: 682.48  Positive charged surface: 415.724  Negative charged surface: 257.073  Volume: 402.125
  Hydrophobic surface: 617.176  Hydrophilic surface: 65.304
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.