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CHEMBRIDGE-ZINC01155769

 MMsINC code: MMs00674032
Type: Neutral
Formula: C23H26N2O4
SMILES:   o1c2c(cc(OCC)cc2)c(C(=O)N2CCN(CC2)CCO)c1-c1ccccc1
InChI:   InChI=1/C23H26N2O4/c1-2-28-18-8-9-20-19(16-18)21(22(29-20)17-6-4-3-5-7-17)23(27)25-12-10-24(11-13-25)14-15-26/h3-9,16,26H,2,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -5.48731  SlogP: 3.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109235  Sterimol/B1: 4.1925  Sterimol/B2: 4.23254  Sterimol/B3: 4.26965
  Sterimol/B4: 8.93288  Sterimol/L: 16.6542 
 
 Surface and Volume Properties
  Accessible surface: 669.206  Positive charged surface: 467.171  Negative charged surface: 199.017  Volume: 383.125
  Hydrophobic surface: 555.383  Hydrophilic surface: 113.823
 
 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


MMs00674033
CHEMBRIDGE-ZINC01155769