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COMGENEX-ZINC00736849

 MMsINC code: MMs01125852
Type: Neutral
Formula: C22H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(C)(C)C)ccc1N1CCCCC1
InChI:   InChI=1/C22H33N3O3/c1-22(2,3)21(27)24-16-9-10-19(25-11-5-4-6-12-25)18(14-16)20(26)23-15-17-8-7-13-28-17/h9-10,14,17H,4-8,11-13,15H2,1-3H3,(H,23,26)(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -3.72235  SlogP: 3.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840113  Sterimol/B1: 2.60283  Sterimol/B2: 4.49525  Sterimol/B3: 4.66075
  Sterimol/B4: 10.0569  Sterimol/L: 16.4889 
 
 Surface and Volume Properties
  Accessible surface: 703.147  Positive charged surface: 537.595  Negative charged surface: 165.552  Volume: 393.875
  Hydrophobic surface: 586.037  Hydrophilic surface: 117.11
 
 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.