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CHEMDIV-ZINC06803267

 MMsINC code: MMs01030411
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)CCCNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2
InChI:   InChI=1/C25H31N3O3/c1-19-7-2-3-8-20(19)18-28-23-10-5-4-9-21(23)22(24(28)25(29)30)17-26-11-6-12-27-13-15-31-16-14-27/h2-5,7-10,26H,6,11-18H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.06457  SlogP: 4.04092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993663  Sterimol/B1: 2.89365  Sterimol/B2: 5.63995  Sterimol/B3: 6.20052
  Sterimol/B4: 6.45875  Sterimol/L: 18.997 
 
 Surface and Volume Properties
  Accessible surface: 720.645  Positive charged surface: 511.922  Negative charged surface: 203.579  Volume: 421.5
  Hydrophobic surface: 607.585  Hydrophilic surface: 113.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01030412
CHEMDIV-ZINC06803267