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CHEMDIV-ZINC06913409

 MMsINC code: MMs01060109
Type: Neutral
Formula: C25H30FN3O2
SMILES:   Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCN2CCOCC2)c(C)c1C
InChI:   InChI=1/C25H30FN3O2/c1-18-19(2)29(17-20-4-7-22(26)8-5-20)24-9-6-21(16-23(18)24)25(30)27-10-3-11-28-12-14-31-15-13-28/h4-9,16H,3,10-15,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.532 g/mol  logS: -4.6428  SlogP: 4.16404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291074  Sterimol/B1: 2.28261  Sterimol/B2: 2.91212  Sterimol/B3: 4.61979
  Sterimol/B4: 9.86431  Sterimol/L: 20.8281 
 
 Surface and Volume Properties
  Accessible surface: 739.541  Positive charged surface: 501.224  Negative charged surface: 232.511  Volume: 421.5
  Hydrophobic surface: 664.795  Hydrophilic surface: 74.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01060110
CHEMDIV-ZINC06913409