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PUBCHEM-ZINC06202049

 MMsINC code: MMs03609613
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C1(CC1C(C(=O)NC)C)C)c1ccccc1
InChI:   InChI=1/C23H28N2O3/c1-16(21(26)24-3)19-14-23(19,2)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)/t16-,19-,20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.33703  SlogP: 4.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20184  Sterimol/B1: 2.56968  Sterimol/B2: 2.71472  Sterimol/B3: 6.37299
  Sterimol/B4: 10.7206  Sterimol/L: 15.0519 
 
 Surface and Volume Properties
  Accessible surface: 689.51  Positive charged surface: 453.358  Negative charged surface: 236.152  Volume: 388.5
  Hydrophobic surface: 592.213  Hydrophilic surface: 97.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.