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PUBCHEM-ZINC03738275

 MMsINC code: MMs03065247
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C27H28N2O2/c1-18-8-10-23-22(16-18)21-12-14-28-26(27(21)29-23)20-9-11-24(25(17-20)30-2)31-15-13-19-6-4-3-5-7-19/h3-11,16-17,26,28-29H,12-15H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.92402  SlogP: 5.43696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130822  Sterimol/B1: 2.46511  Sterimol/B2: 3.86062  Sterimol/B3: 6.4596
  Sterimol/B4: 9.77302  Sterimol/L: 19.0681 
 
 Surface and Volume Properties
  Accessible surface: 745.724  Positive charged surface: 501.769  Negative charged surface: 238.327  Volume: 422.125
  Hydrophobic surface: 700.946  Hydrophilic surface: 44.778
 
 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


MMs03065248
PUBCHEM-ZINC03738275