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MDPI-ZINC03847368

 MMsINC code: MMs02180868
Type: Neutral
Formula: C24H25NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2Cc1ccc(O)cc1
InChI:   InChI=1/C24H25NO3/c1-27-23-14-19-11-12-25-22(13-17-7-9-20(26)10-8-17)21(19)15-24(23)28-16-18-5-3-2-4-6-18/h2-10,14-15,22,25-26H,11-13,16H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -4.64533  SlogP: 4.77114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622258  Sterimol/B1: 1.969  Sterimol/B2: 3.43301  Sterimol/B3: 3.87863
  Sterimol/B4: 10.0185  Sterimol/L: 17.4995 
 
 Surface and Volume Properties
  Accessible surface: 679.617  Positive charged surface: 460.19  Negative charged surface: 219.427  Volume: 376.125
  Hydrophobic surface: 601.987  Hydrophilic surface: 77.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02180869
MDPI-ZINC03847368