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ENAMINE-ZINC05831046

 MMsINC code: MMs01641917
Type: Neutral
Formula: C26H38N2O2
SMILES:   O(CC(O)CNC1CCN(CC1)Cc1ccccc1)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C26H38N2O2/c1-20-16-22(26(2,3)4)10-11-25(20)30-19-24(29)17-27-23-12-14-28(15-13-23)18-21-8-6-5-7-9-21/h5-11,16,23-24,27,29H,12-15,17-19H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -5.39788  SlogP: 4.55282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411108  Sterimol/B1: 2.3233  Sterimol/B2: 2.4494  Sterimol/B3: 5.74178
  Sterimol/B4: 7.96174  Sterimol/L: 22.7997 
 
 Surface and Volume Properties
  Accessible surface: 773.154  Positive charged surface: 556.513  Negative charged surface: 216.641  Volume: 442.5
  Hydrophobic surface: 662.929  Hydrophilic surface: 110.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01641918
ENAMINE-ZINC05831046