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CHEMDIV-ZINC03625775

 MMsINC code: MMs00911847
Type: Neutral
Formula: C22H32N2O4
SMILES:   O1CCOC12CCN(CC2)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H32N2O4/c1-26-19-9-7-17(8-10-19)20(21(25)23-18-5-3-2-4-6-18)24-13-11-22(12-14-24)27-15-16-28-22/h7-10,18,20H,2-6,11-16H2,1H3,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -3.99288  SlogP: 3.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957314  Sterimol/B1: 2.55985  Sterimol/B2: 2.88364  Sterimol/B3: 4.83881
  Sterimol/B4: 11.396  Sterimol/L: 17.1564 
 
 Surface and Volume Properties
  Accessible surface: 677.609  Positive charged surface: 547.556  Negative charged surface: 130.054  Volume: 386.5
  Hydrophobic surface: 630.116  Hydrophilic surface: 47.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00911848
CHEMDIV-ZINC03625775