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PUBCHEM-ZINC06158503

 MMsINC code: MMs03569582
Type: Neutral
Formula: C25H38N2O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)N(Cc1ccccc1)CCO)CC1CCCCC1
InChI:   InChI=1/C25H38N2O4/c1-2-9-22(25(31)26-23(19-29)16-20-10-5-3-6-11-20)17-24(30)27(14-15-28)18-21-12-7-4-8-13-21/h2,4,7-8,12-13,20,22-23,28-29H,1,3,5-6,9-11,14-19H2,(H,26,31)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.589 g/mol  logS: -4.839  SlogP: 3.3038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888725  Sterimol/B1: 2.44758  Sterimol/B2: 2.46956  Sterimol/B3: 5.54007
  Sterimol/B4: 10.7264  Sterimol/L: 16.5647 
 
 Surface and Volume Properties
  Accessible surface: 744.535  Positive charged surface: 542.244  Negative charged surface: 202.292  Volume: 447
  Hydrophobic surface: 597.963  Hydrophilic surface: 146.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.