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PUBCHEM-ZINC05850053

 MMsINC code: MMs03416233
Type: Neutral
Formula: C24H31N3O3
SMILES:   O1CCN(CC1)CCOc1ccc(cc1)/C(=N/NC(=O)c1cc(C)c(cc1)C)/CC
InChI:   InChI=1/C24H31N3O3/c1-4-23(25-26-24(28)21-6-5-18(2)19(3)17-21)20-7-9-22(10-8-20)30-16-13-27-11-14-29-15-12-27/h5-10,17H,4,11-16H2,1-3H3,(H,26,28)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.53 g/mol  logS: -5.23367  SlogP: 3.55854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483131  Sterimol/B1: 2.55409  Sterimol/B2: 2.84834  Sterimol/B3: 4.72308
  Sterimol/B4: 12.6129  Sterimol/L: 17.4704 
 
 Surface and Volume Properties
  Accessible surface: 741.348  Positive charged surface: 522.67  Negative charged surface: 218.678  Volume: 416.875
  Hydrophobic surface: 643.663  Hydrophilic surface: 97.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03416234
PUBCHEM-ZINC05850053