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IBS-ZINC06760055

 MMsINC code: MMs01970467
Type: Neutral
Formula: C23H28N2O3
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C23H28N2O3/c1-22(2)11-14(12-23(3,4)25-22)24-13-18-19(26)10-9-16-15-7-5-6-8-17(15)21(27)28-20(16)18/h5-10,14,24-26H,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.69827  SlogP: 4.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580284  Sterimol/B1: 2.52408  Sterimol/B2: 2.92067  Sterimol/B3: 4.83173
  Sterimol/B4: 7.8695  Sterimol/L: 17.5419 
 
 Surface and Volume Properties
  Accessible surface: 648.78  Positive charged surface: 408.004  Negative charged surface: 229.212  Volume: 379.125
  Hydrophobic surface: 468.066  Hydrophilic surface: 180.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01970468
IBS-ZINC06760055