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PUBCHEM-ZINC05516800

 MMsINC code: MMs03295115
Type: Neutral
Formula: C25H37N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N/NC(=O)C1CCC(CC1)C(C)(C)C)/C)C1CCCC1
InChI:   InChI=1/C25H37N3O2/c1-17(27-28-24(30)19-12-14-21(15-13-19)25(2,3)4)20-10-7-11-22(16-20)26-23(29)18-8-5-6-9-18/h7,10-11,16,18-19,21H,5-6,8-9,12-15H2,1-4H3,(H,26,29)(H,28,30)/b27-17-/t19-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.59 g/mol  logS: -7.5332  SlogP: 5.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593582  Sterimol/B1: 2.46502  Sterimol/B2: 3.8547  Sterimol/B3: 4.45109
  Sterimol/B4: 8.28244  Sterimol/L: 21.1467 
 
 Surface and Volume Properties
  Accessible surface: 739.43  Positive charged surface: 514.595  Negative charged surface: 224.836  Volume: 431
  Hydrophobic surface: 596.418  Hydrophilic surface: 143.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.