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PUBCHEM-ZINC03737752

 MMsINC code: MMs03064845
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(CC)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C28H30N2O2/c1-4-31-26-15-19(3)18(2)14-24(26)27-28-22(12-13-29-27)23-16-21(10-11-25(23)30-28)32-17-20-8-6-5-7-9-20/h5-11,14-16,27,29-30H,4,12-13,17H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.66368  SlogP: 6.35941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116424  Sterimol/B1: 2.38477  Sterimol/B2: 4.44593  Sterimol/B3: 5.85112
  Sterimol/B4: 9.42989  Sterimol/L: 20.8083 
 
 Surface and Volume Properties
  Accessible surface: 760.761  Positive charged surface: 489.488  Negative charged surface: 265.867  Volume: 437.75
  Hydrophobic surface: 705.933  Hydrophilic surface: 54.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03064846
PUBCHEM-ZINC03737752