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ENAMINE-ZINC03250282

 MMsINC code: MMs01330277
Type: Tautomer
Formula: C25H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CNC(C(=O)Nc1cc(ccc1C)C)c1ccccc1
InChI:   InChI=1/C25H28N2O3/c1-17-10-11-18(2)21(14-17)27-25(28)24(20-8-6-5-7-9-20)26-16-19-12-13-22(29-3)23(15-19)30-4/h5-15,24,26H,16H2,1-4H3,(H,27,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.62486  SlogP: 5.15214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780096  Sterimol/B1: 2.1211  Sterimol/B2: 3.07325  Sterimol/B3: 5.07868
  Sterimol/B4: 11.6967  Sterimol/L: 18.6137 
 
 Surface and Volume Properties
  Accessible surface: 729.196  Positive charged surface: 502.018  Negative charged surface: 227.178  Volume: 414.25
  Hydrophobic surface: 675.983  Hydrophilic surface: 53.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01330276
ENAMINE-ZINC03250282