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COMGENEX-ZINC04417505

 MMsINC code: MMs01137410
Type: Neutral
Formula: C24H37N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C(CCCC)CC)ccc1N1CCCC1
InChI:   InChI=1/C24H37N3O3/c1-3-5-9-18(4-2)23(28)26-19-11-12-22(27-13-6-7-14-27)21(16-19)24(29)25-17-20-10-8-15-30-20/h11-12,16,18,20H,3-10,13-15,17H2,1-2H3,(H,25,29)(H,26,28)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -5.37969  SlogP: 4.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509043  Sterimol/B1: 2.89979  Sterimol/B2: 3.8683  Sterimol/B3: 6.86138
  Sterimol/B4: 8.91418  Sterimol/L: 16.7846 
 
 Surface and Volume Properties
  Accessible surface: 739.717  Positive charged surface: 570.173  Negative charged surface: 169.545  Volume: 433.375
  Hydrophobic surface: 616.841  Hydrophilic surface: 122.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.