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COMGENEX-ZINC06683275

 MMsINC code: MMs01181437
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCc2c(C1)cccc2)Cc1c2OCOc2ccc1
InChI:   InChI=1/C25H30N2O4/c28-25(21-9-8-19-4-1-2-5-20(19)16-21)27(11-10-26-12-14-29-15-13-26)17-22-6-3-7-23-24(22)31-18-30-23/h1-7,21H,8-18H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -3.85443  SlogP: 3.14754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146974  Sterimol/B1: 3.41506  Sterimol/B2: 3.54838  Sterimol/B3: 4.91424
  Sterimol/B4: 9.48732  Sterimol/L: 15.9322 
 
 Surface and Volume Properties
  Accessible surface: 672.134  Positive charged surface: 495.263  Negative charged surface: 176.871  Volume: 413.125
  Hydrophobic surface: 589.452  Hydrophilic surface: 82.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01181438
COMGENEX-ZINC06683275