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PUBCHEM-ZINC06905758

 MMsINC code: MMs03896370
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(C(NC(=O)CN1CCN(CC1)C\C=C/c1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C25H31N3O2/c1-21(29)24(19-23-11-6-3-7-12-23)26-25(30)20-28-17-15-27(16-18-28)14-8-13-22-9-4-2-5-10-22/h2-13,24H,14-20H2,1H3,(H,26,30)/b13-8-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.14953  SlogP: 2.63387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653629  Sterimol/B1: 2.55369  Sterimol/B2: 2.65091  Sterimol/B3: 5.19709
  Sterimol/B4: 9.59419  Sterimol/L: 19.0679 
 
 Surface and Volume Properties
  Accessible surface: 743.811  Positive charged surface: 483.438  Negative charged surface: 260.373  Volume: 418.625
  Hydrophobic surface: 670.162  Hydrophilic surface: 73.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03896371
PUBCHEM-ZINC06905758