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PUBCHEM-ZINC06754498

 MMsINC code: MMs03851032
Type: Neutral
Formula: C21H32N2O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)N(Cc1ccccc1)CCO)C(C)C
InChI:   InChI=1/C21H32N2O4/c1-4-8-18(21(27)22-19(15-25)16(2)3)13-20(26)23(11-12-24)14-17-9-6-5-7-10-17/h4-7,9-10,16,18-19,24-25H,1,8,11-15H2,2-3H3,(H,22,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -2.56671  SlogP: 1.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231602  Sterimol/B1: 3.46701  Sterimol/B2: 4.49494  Sterimol/B3: 6.60211
  Sterimol/B4: 7.31705  Sterimol/L: 15.8747 
 
 Surface and Volume Properties
  Accessible surface: 688.094  Positive charged surface: 475.084  Negative charged surface: 213.01  Volume: 390.875
  Hydrophobic surface: 480.894  Hydrophilic surface: 207.2
 
 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.