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CHEMDIV-ZINC06941013

 MMsINC code: MMs01066139
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C23H25N3O3/c1-17-21(16-28-20-6-4-3-5-7-20)24-22(29-17)18-8-10-19(11-9-18)23(27)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.25653  SlogP: 3.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525223  Sterimol/B1: 2.50964  Sterimol/B2: 2.57402  Sterimol/B3: 5.58733
  Sterimol/B4: 7.13067  Sterimol/L: 21.428 
 
 Surface and Volume Properties
  Accessible surface: 707.68  Positive charged surface: 480.542  Negative charged surface: 227.138  Volume: 384.125
  Hydrophobic surface: 633.894  Hydrophilic surface: 73.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01066140
CHEMDIV-ZINC06941013