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MDPI-ZINC03847482

 MMsINC code: MMs02181006
Type: Ionized
Formula: C25H28NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2Cc1ccc(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/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.503 g/mol  logS: -5.03327  SlogP: 4.04794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271898  Sterimol/B1: 3.46938  Sterimol/B2: 3.81003  Sterimol/B3: 4.17667
  Sterimol/B4: 6.85544  Sterimol/L: 22.8554 
 
 Surface and Volume Properties
  Accessible surface: 725.34  Positive charged surface: 526.54  Negative charged surface: 198.8  Volume: 404.875
  Hydrophobic surface: 678.216  Hydrophilic surface: 47.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02181005
MDPI-ZINC03847482