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MDPI-ZINC03847482

 MMsINC code: MMs02181005
Type: Neutral
Formula: C25H27NO3
SMILES:   O(C)c1cc2c(cc1OC)CCNC2Cc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H27NO3/c1-27-24-15-20-12-13-26-23(22(20)16-25(24)28-2)14-18-8-10-21(11-9-18)29-17-19-6-4-3-5-7-19/h3-11,15-16,23,26H,12-14,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.05766  SlogP: 5.07414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261039  Sterimol/B1: 3.14829  Sterimol/B2: 3.50852  Sterimol/B3: 4.27503
  Sterimol/B4: 6.90212  Sterimol/L: 22.5855 
 
 Surface and Volume Properties
  Accessible surface: 712.636  Positive charged surface: 505.624  Negative charged surface: 207.013  Volume: 395.375
  Hydrophobic surface: 676.017  Hydrophilic surface: 36.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02181006
MDPI-ZINC03847482