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ENAMINE-ZINC03296398

 MMsINC code: MMs01356125
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C25H28N2O3/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-30-25(29)17-12-13-23-20(14-17)19-9-5-7-11-22(19)26-23/h4,6,8,10,12-14,16,26H,3,5,7,9,11,15H2,1-2H3,(H,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.84788  SlogP: 5.35564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020584  Sterimol/B1: 1.969  Sterimol/B2: 2.4446  Sterimol/B3: 5.00277
  Sterimol/B4: 8.71775  Sterimol/L: 21.1116 
 
 Surface and Volume Properties
  Accessible surface: 725.769  Positive charged surface: 486.69  Negative charged surface: 232.835  Volume: 405.5
  Hydrophobic surface: 581.205  Hydrophilic surface: 144.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.