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IBS-ZINC04331767

 MMsINC code: MMs01884956
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CCCCOc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H30N2O2/c1-28-25-13-5-4-12-23(25)27-18-16-26(17-19-27)15-6-7-20-29-24-14-8-10-21-9-2-3-11-22(21)24/h2-5,8-14H,6-7,15-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.53554  SlogP: 4.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352107  Sterimol/B1: 2.1633  Sterimol/B2: 2.86674  Sterimol/B3: 6.05861
  Sterimol/B4: 6.76247  Sterimol/L: 22.4823 
 
 Surface and Volume Properties
  Accessible surface: 731.206  Positive charged surface: 527.725  Negative charged surface: 193.415  Volume: 406.75
  Hydrophobic surface: 712.063  Hydrophilic surface: 19.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01884957
IBS-ZINC04331767