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COMGENEX-ZINC04457362

 MMsINC code: MMs01140098
Type: Neutral
Formula: C25H30N2O4
SMILES:   o1c(ccc1CN(Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)NCCCOC
InChI:   InChI=1/C25H30N2O4/c1-29-15-7-14-26-25(28)24-13-12-23(31-24)19-27(17-20-8-4-3-5-9-20)18-21-10-6-11-22(16-21)30-2/h3-6,8-13,16H,7,14-15,17-19H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.23754  SlogP: 5.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177812  Sterimol/B1: 4.86388  Sterimol/B2: 6.0438  Sterimol/B3: 6.39765
  Sterimol/B4: 7.54116  Sterimol/L: 18.7316 
 
 Surface and Volume Properties
  Accessible surface: 782.474  Positive charged surface: 555.813  Negative charged surface: 226.66  Volume: 428.5
  Hydrophobic surface: 690.68  Hydrophilic surface: 91.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01140099
COMGENEX-ZINC04457362