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PUBCHEM-ZINC04190503

 MMsINC code: MMs03097829
Type: Neutral
Formula: C26H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1
InChI:   InChI=1/C26H33N3O3/c30-25(14-11-20-8-3-1-4-9-20)28-21-12-13-24(29-15-5-2-6-16-29)23(18-21)26(31)27-19-22-10-7-17-32-22/h1,3-4,8-9,12-13,18,22H,2,5-7,10-11,14-17,19H2,(H,27,31)(H,28,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.568 g/mol  logS: -4.82097  SlogP: 4.15697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478865  Sterimol/B1: 3.40678  Sterimol/B2: 4.03574  Sterimol/B3: 4.33363
  Sterimol/B4: 10.0176  Sterimol/L: 20.6566 
 
 Surface and Volume Properties
  Accessible surface: 786.9  Positive charged surface: 576.565  Negative charged surface: 210.335  Volume: 442.375
  Hydrophobic surface: 704.601  Hydrophilic surface: 82.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.