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PUBCHEM-ZINC05407980

 MMsINC code: MMs03258422
Type: Neutral
Formula: C24H31N3O
SMILES:   O=C(N(CC1CCNCC1)C\C(=C\c1ccccc1)\C)NCc1ccccc1
InChI:   InChI=1/C24H31N3O/c1-20(16-21-8-4-2-5-9-21)18-27(19-23-12-14-25-15-13-23)24(28)26-17-22-10-6-3-7-11-22/h2-11,16,23,25H,12-15,17-19H2,1H3,(H,26,28)/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -3.95256  SlogP: 4.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108453  Sterimol/B1: 2.28863  Sterimol/B2: 3.53726  Sterimol/B3: 4.09038
  Sterimol/B4: 9.78844  Sterimol/L: 16.8848 
 
 Surface and Volume Properties
  Accessible surface: 667.998  Positive charged surface: 456.181  Negative charged surface: 211.817  Volume: 401
  Hydrophobic surface: 612.543  Hydrophilic surface: 55.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03258423
PUBCHEM-ZINC05407980