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MAYBRIDGE-ZINC03128831

 MMsINC code: MMs02161010
Type: Neutral
Formula: C25H36N2O
SMILES:   OC(CN(CCC(C)C)CCC(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H36N2O/c1-19(2)13-15-26(16-14-20(3)4)17-21(28)18-27-24-11-7-5-9-22(24)23-10-6-8-12-25(23)27/h5-12,19-21,28H,13-18H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -6.22966  SlogP: 5.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573825  Sterimol/B1: 2.37059  Sterimol/B2: 2.8571  Sterimol/B3: 4.45828
  Sterimol/B4: 9.67566  Sterimol/L: 17.1022 
 
 Surface and Volume Properties
  Accessible surface: 697.106  Positive charged surface: 454.52  Negative charged surface: 231.51  Volume: 418.875
  Hydrophobic surface: 592.928  Hydrophilic surface: 104.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02161011
MAYBRIDGE-ZINC03128831