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PUBCHEM-ZINC05408546

 MMsINC code: MMs03259231
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CC)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCN(CC1)C
InChI:   InChI=1/C23H27N3O3/c1-3-29-20-11-9-18(10-12-20)17-21(23(28)26-15-13-25(2)14-16-26)24-22(27)19-7-5-4-6-8-19/h4-12,17H,3,13-16H2,1-2H3,(H,24,27)/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.36118  SlogP: 2.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835074  Sterimol/B1: 3.77219  Sterimol/B2: 3.9294  Sterimol/B3: 4.193
  Sterimol/B4: 8.00622  Sterimol/L: 19.84 
 
 Surface and Volume Properties
  Accessible surface: 684.027  Positive charged surface: 483.954  Negative charged surface: 200.073  Volume: 392.875
  Hydrophobic surface: 609.856  Hydrophilic surface: 74.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03259232
PUBCHEM-ZINC05408546