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PUBCHEM-ZINC06022300

 MMsINC code: MMs03497557
Type: Neutral
Formula: C25H32N2O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO)Cc1ccccc1
InChI:   InChI=1/C25H32N2O4/c1-2-9-21(25(31)27-23(18-29)15-20-12-7-4-8-13-20)16-24(30)26-22(17-28)14-19-10-5-3-6-11-19/h2-8,10-13,21-23,28-29H,1,9,14-18H2,(H,26,30)(H,27,31)/t21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.83279  SlogP: 2.00834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107424  Sterimol/B1: 2.38438  Sterimol/B2: 4.248  Sterimol/B3: 5.00158
  Sterimol/B4: 9.56881  Sterimol/L: 17.3636 
 
 Surface and Volume Properties
  Accessible surface: 748.995  Positive charged surface: 485.964  Negative charged surface: 263.031  Volume: 432.75
  Hydrophobic surface: 572.192  Hydrophilic surface: 176.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.