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COMGENEX-ZINC04892115

 MMsINC code: MMs01166386
Type: Neutral
Formula: C25H38N2O4
SMILES:   O(C(C)C)C(=O)C(NC(=O)C(NC(=O)CCC1CCCC1)C(C)C)Cc1ccccc1
InChI:   InChI=1/C25H38N2O4/c1-17(2)23(27-22(28)15-14-19-10-8-9-11-19)24(29)26-21(25(30)31-18(3)4)16-20-12-6-5-7-13-20/h5-7,12-13,17-19,21,23H,8-11,14-16H2,1-4H3,(H,26,29)(H,27,28)/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.589 g/mol  logS: -6.24158  SlogP: 3.77667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563004  Sterimol/B1: 2.46412  Sterimol/B2: 4.8358  Sterimol/B3: 5.80896
  Sterimol/B4: 9.42297  Sterimol/L: 19.4141 
 
 Surface and Volume Properties
  Accessible surface: 770.656  Positive charged surface: 539.131  Negative charged surface: 231.524  Volume: 449.625
  Hydrophobic surface: 622.756  Hydrophilic surface: 147.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.