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COMGENEX-ZINC06776844

 MMsINC code: MMs01209112
Type: Neutral
Formula: C24H27N3O4
SMILES:   o1c(ccc1CN1CCn2c(ccc2)C1c1ccccc1OC)C(=O)N1CCOCC1
InChI:   InChI=1/C24H27N3O4/c1-29-21-7-3-2-5-19(21)23-20-6-4-10-25(20)11-12-27(23)17-18-8-9-22(31-18)24(28)26-13-15-30-16-14-26/h2-10,23H,11-17H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.71761  SlogP: 3.7956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124116  Sterimol/B1: 2.34097  Sterimol/B2: 4.48589  Sterimol/B3: 6.77447
  Sterimol/B4: 6.88955  Sterimol/L: 17.6592 
 
 Surface and Volume Properties
  Accessible surface: 682.511  Positive charged surface: 491.708  Negative charged surface: 190.803  Volume: 407.875
  Hydrophobic surface: 602.723  Hydrophilic surface: 79.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01209113
COMGENEX-ZINC06776844