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CHEMDIV-ZINC06727265

 MMsINC code: MMs01002453
Type: Neutral
Formula: C23H28N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C)CC(C)C
InChI:   InChI=1/C23H28N2O4/c1-15(2)13-20(23(28)29)25-22(27)19(14-17-11-9-16(3)10-12-17)24-21(26)18-7-5-4-6-8-18/h4-12,15,19-20H,13-14H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.56213  SlogP: 2.95159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119494  Sterimol/B1: 2.41463  Sterimol/B2: 3.82155  Sterimol/B3: 4.91187
  Sterimol/B4: 10.8906  Sterimol/L: 15.7341 
 
 Surface and Volume Properties
  Accessible surface: 705.271  Positive charged surface: 412.082  Negative charged surface: 293.188  Volume: 394.875
  Hydrophobic surface: 530.005  Hydrophilic surface: 175.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01002454
CHEMDIV-ZINC06727265