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IFLAB-ZINC04335374

 MMsINC code: MMs02042830
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1cccc(C)c1C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H30N2O2/c1-19-6-5-9-25(20(19)2)27-14-12-26(13-15-27)17-23(28)18-29-24-11-10-21-7-3-4-8-22(21)16-24/h3-11,16,23,28H,12-15,17-18H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.51347  SlogP: 4.01854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031195  Sterimol/B1: 2.56032  Sterimol/B2: 3.57919  Sterimol/B3: 5.01785
  Sterimol/B4: 5.03641  Sterimol/L: 23.4423 
 
 Surface and Volume Properties
  Accessible surface: 709.969  Positive charged surface: 469.179  Negative charged surface: 231.482  Volume: 401.875
  Hydrophobic surface: 651.026  Hydrophilic surface: 58.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02042831
IFLAB-ZINC04335374