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COMGENEX-ZINC06687658

 MMsINC code: MMs01182007
Type: Neutral
Formula: C23H26N2O4
SMILES:   o1c(ccc1CN(Cc1ccc(OC)cc1)Cc1ccccc1)C(=O)NOCC
InChI:   InChI=1/C23H26N2O4/c1-3-28-24-23(26)22-14-13-21(29-22)17-25(15-18-7-5-4-6-8-18)16-19-9-11-20(27-2)12-10-19/h4-14H,3,15-17H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.4749  SlogP: 4.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832957  Sterimol/B1: 3.51307  Sterimol/B2: 4.20528  Sterimol/B3: 4.66468
  Sterimol/B4: 8.39226  Sterimol/L: 19.9394 
 
 Surface and Volume Properties
  Accessible surface: 719.707  Positive charged surface: 476.131  Negative charged surface: 243.576  Volume: 394.375
  Hydrophobic surface: 595.548  Hydrophilic surface: 124.159
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01182008
COMGENEX-ZINC06687658