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ENAMINE-ZINC03490111

 MMsINC code: MMs01470802
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C22H26N2O4/c1-22(2,3)24-19(25)15-28-20(26)14-18(16-10-6-4-7-11-16)23-21(27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,27)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.7432  SlogP: 3.1012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640077  Sterimol/B1: 2.43517  Sterimol/B2: 5.21038  Sterimol/B3: 6.70827
  Sterimol/B4: 6.94694  Sterimol/L: 17.1499 
 
 Surface and Volume Properties
  Accessible surface: 703.681  Positive charged surface: 425.5  Negative charged surface: 278.181  Volume: 380.5
  Hydrophobic surface: 562.234  Hydrophilic surface: 141.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.