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PUBCHEM-ZINC03738257

 MMsINC code: MMs03065223
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C24H30N2O3/c1-15(2)10-12-29-21-8-5-16(13-22(21)28-4)23-24-18(9-11-25-23)19-14-17(27-3)6-7-20(19)26-24/h5-8,13-15,23,25-26H,9-12H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.23053  SlogP: 4.94057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126908  Sterimol/B1: 4.15918  Sterimol/B2: 4.40018  Sterimol/B3: 6.14783
  Sterimol/B4: 7.16844  Sterimol/L: 19.5255 
 
 Surface and Volume Properties
  Accessible surface: 712.036  Positive charged surface: 548.906  Negative charged surface: 157.476  Volume: 399.5
  Hydrophobic surface: 613.588  Hydrophilic surface: 98.448
 
 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


MMs03065224
PUBCHEM-ZINC03738257