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PHARMEK-ZINC01848384

 MMsINC code: MMs02623070
Type: Neutral
Formula: C20H26N2O4
SMILES:   O1CCCC1C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCC
InChI:   InChI=1/C20H26N2O4/c1-3-4-9-22(20(24)18-6-5-10-26-18)13-15-11-14-7-8-16(25-2)12-17(14)21-19(15)23/h7-8,11-12,18H,3-6,9-10,13H2,1-2H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.08096  SlogP: 2.8384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516963  Sterimol/B1: 2.11762  Sterimol/B2: 3.29495  Sterimol/B3: 3.96214
  Sterimol/B4: 9.11729  Sterimol/L: 17.851 
 
 Surface and Volume Properties
  Accessible surface: 629.369  Positive charged surface: 461.236  Negative charged surface: 168.133  Volume: 353.25
  Hydrophobic surface: 495.384  Hydrophilic surface: 133.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.