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PUBCHEM-ZINC05561632

 MMsINC code: MMs03307537
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C25H30N2O/c1-20(17-21-7-3-2-4-8-21)18-26-14-11-23(12-15-26)25(28)27-16-13-22-9-5-6-10-24(22)19-27/h2-10,17,23H,11-16,18-19H2,1H3/b20-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -4.10631  SlogP: 4.65317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090704  Sterimol/B1: 2.56853  Sterimol/B2: 2.96058  Sterimol/B3: 5.2231
  Sterimol/B4: 8.30344  Sterimol/L: 16.1157 
 
 Surface and Volume Properties
  Accessible surface: 664.767  Positive charged surface: 451.634  Negative charged surface: 213.132  Volume: 391.75
  Hydrophobic surface: 635.728  Hydrophilic surface: 29.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03307538
PUBCHEM-ZINC05561632