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IFLAB-ZINC04279142

 MMsINC code: MMs02035323
Type: Neutral
Formula: C25H36N2O3
SMILES:   O(CCOCC(O)CN1CCN(CC1)Cc1ccccc1)c1ccccc1C(C)C
InChI:   InChI=1/C25H36N2O3/c1-21(2)24-10-6-7-11-25(24)30-17-16-29-20-23(28)19-27-14-12-26(13-15-27)18-22-8-4-3-5-9-22/h3-11,21,23,28H,12-20H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -4.27879  SlogP: 3.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904457  Sterimol/B1: 2.9666  Sterimol/B2: 3.98339  Sterimol/B3: 6.83913
  Sterimol/B4: 7.01319  Sterimol/L: 20.8927 
 
 Surface and Volume Properties
  Accessible surface: 788.307  Positive charged surface: 586.686  Negative charged surface: 201.622  Volume: 436.125
  Hydrophobic surface: 698.241  Hydrophilic surface: 90.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02035324
IFLAB-ZINC04279142