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CHEMBRIDGE-ZINC01065017

 MMsINC code: MMs00656740
Type: Neutral
Formula: C22H26N2O4
SMILES:   OC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)C(CCC)CCC)cc1
InChI:   InChI=1/C22H26N2O4/c1-3-7-15(8-4-2)20(25)24-19-10-6-5-9-18(19)21(26)23-17-13-11-16(12-14-17)22(27)28/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.99814  SlogP: 4.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144838  Sterimol/B1: 2.0591  Sterimol/B2: 2.51778  Sterimol/B3: 8.33072
  Sterimol/B4: 10.4102  Sterimol/L: 17.1571 
 
 Surface and Volume Properties
  Accessible surface: 696.463  Positive charged surface: 442.712  Negative charged surface: 253.751  Volume: 375.625
  Hydrophobic surface: 510.424  Hydrophilic surface: 186.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00656741
CHEMBRIDGE-ZINC01065017