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COMGENEX-ZINC06774711

 MMsINC code: MMs01206794
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCOc2c1cc(cc2)C1N(CCn2c1ccc2)CC(=O)NCCOC
InChI:   InChI=1/C20H25N3O4/c1-25-10-6-21-19(24)14-23-9-8-22-7-2-3-16(22)20(23)15-4-5-17-18(13-15)27-12-11-26-17/h2-5,7,13,20H,6,8-12,14H2,1H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -2.22803  SlogP: 1.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726685  Sterimol/B1: 3.3573  Sterimol/B2: 4.30503  Sterimol/B3: 4.88373
  Sterimol/B4: 8.94156  Sterimol/L: 15.8074 
 
 Surface and Volume Properties
  Accessible surface: 654.95  Positive charged surface: 519.172  Negative charged surface: 135.778  Volume: 354.875
  Hydrophobic surface: 567.736  Hydrophilic surface: 87.214
 
 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


MMs01206795
COMGENEX-ZINC06774711