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PUBCHEM-ZINC05823062

 MMsINC code: MMs03401402
Type: Neutral
Formula: C22H25N3O3
SMILES:   OC(=O)\C(=C/C(=O)Nc1ccc(N2CCN(CC2)CC)cc1)\c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-2-24-12-14-25(15-13-24)19-10-8-18(9-11-19)23-21(26)16-20(22(27)28)17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,23,26)(H,27,28)/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.16747  SlogP: 2.9352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305116  Sterimol/B1: 2.30295  Sterimol/B2: 3.98615  Sterimol/B3: 4.34146
  Sterimol/B4: 5.10632  Sterimol/L: 22.8364 
 
 Surface and Volume Properties
  Accessible surface: 690.973  Positive charged surface: 461.565  Negative charged surface: 229.408  Volume: 373.5
  Hydrophobic surface: 536.715  Hydrophilic surface: 154.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.