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PUBCHEM-ZINC03738589

 MMsINC code: MMs03065429
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(C)c1cc(ccc1O)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H24N2O3/c1-29-23-13-17(7-10-22(23)28)24-25-19(11-12-26-24)20-14-18(8-9-21(20)27-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,26-28H,11-12,15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.02668  SlogP: 5.05807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694503  Sterimol/B1: 1.969  Sterimol/B2: 2.23775  Sterimol/B3: 6.6965
  Sterimol/B4: 8.26132  Sterimol/L: 20.0759 
 
 Surface and Volume Properties
  Accessible surface: 702.936  Positive charged surface: 477.306  Negative charged surface: 219.809  Volume: 390.5
  Hydrophobic surface: 599.63  Hydrophilic surface: 103.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs03065430
PUBCHEM-ZINC03738589