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PUBCHEM-ZINC06049878

 MMsINC code: MMs03514521
Type: Neutral
Formula: C26H32N2O3
SMILES:   o1c(ccc1CN(Cc1ccccc1OC)Cc1ccccc1)C(=O)NC(C(C)C)C
InChI:   InChI=1/C26H32N2O3/c1-19(2)20(3)27-26(29)25-15-14-23(31-25)18-28(16-21-10-6-5-7-11-21)17-22-12-8-9-13-24(22)30-4/h5-15,19-20H,16-18H2,1-4H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -5.95109  SlogP: 6.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1393  Sterimol/B1: 2.48002  Sterimol/B2: 5.98676  Sterimol/B3: 6.54983
  Sterimol/B4: 6.73062  Sterimol/L: 18.1698 
 
 Surface and Volume Properties
  Accessible surface: 736.69  Positive charged surface: 489.539  Negative charged surface: 247.15  Volume: 437.25
  Hydrophobic surface: 624.311  Hydrophilic surface: 112.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03514522
PUBCHEM-ZINC06049878