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IBS-ZINC04043564

 MMsINC code: MMs01877402
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(Cc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cccc1)c1cccc(C)c1C
InChI:   InChI=1/C27H28N2O2/c1-17-7-6-10-24(18(17)2)31-16-20-15-19(11-12-25(20)30-3)26-27-22(13-14-28-26)21-8-4-5-9-23(21)29-27/h4-12,15,26,28-29H,13-14,16H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.02302  SlogP: 5.96931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157765  Sterimol/B1: 2.14117  Sterimol/B2: 4.82696  Sterimol/B3: 6.06606
  Sterimol/B4: 10.8112  Sterimol/L: 17.5223 
 
 Surface and Volume Properties
  Accessible surface: 726.493  Positive charged surface: 493.568  Negative charged surface: 226.783  Volume: 420.5
  Hydrophobic surface: 683.68  Hydrophilic surface: 42.813
 
 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


MMs01877403
IBS-ZINC04043564