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COMGENEX-ZINC04594247

 MMsINC code: MMs01151227
Type: Neutral
Formula: C23H37N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)CC(CC(C)(C)C)C)ccc1N1CCCC1)C
InChI:   InChI=1/C23H37N3O3/c1-17(16-23(2,3)4)14-21(27)25-18-8-9-20(26-11-6-7-12-26)19(15-18)22(28)24-10-13-29-5/h8-9,15,17H,6-7,10-14,16H2,1-5H3,(H,24,28)(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.567 g/mol  logS: -5.65598  SlogP: 4.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532211  Sterimol/B1: 1.99523  Sterimol/B2: 3.95331  Sterimol/B3: 5.16744
  Sterimol/B4: 8.77574  Sterimol/L: 19.0527 
 
 Surface and Volume Properties
  Accessible surface: 741.271  Positive charged surface: 583.664  Negative charged surface: 157.608  Volume: 422.375
  Hydrophobic surface: 593.397  Hydrophilic surface: 147.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.