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COMGENEX-ZINC04781963

 MMsINC code: MMs01160501
Type: Neutral
Formula: C23H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C2CCC2)ccc1N1CCC(CC1)C
InChI:   InChI=1/C23H33N3O3/c1-16-9-11-26(12-10-16)21-8-7-18(25-22(27)17-4-2-5-17)14-20(21)23(28)24-15-19-6-3-13-29-19/h7-8,14,16-17,19H,2-6,9-13,15H2,1H3,(H,24,28)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -4.44898  SlogP: 3.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071028  Sterimol/B1: 2.30255  Sterimol/B2: 3.3196  Sterimol/B3: 3.95675
  Sterimol/B4: 12.9361  Sterimol/L: 17.0179 
 
 Surface and Volume Properties
  Accessible surface: 727.369  Positive charged surface: 441.73  Negative charged surface: 119.398  Volume: 403.5
  Hydrophobic surface: 624.979  Hydrophilic surface: 102.39
 
 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.