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COMGENEX-ZINC06671006

 MMsINC code: MMs01177949
Type: Neutral
Formula: C24H32N2O5
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)CN(C(=O)c1cc(OC)ccc1)C(CC)C
InChI:   InChI=1/C24H32N2O5/c1-4-18(2)26(24(28)19-8-5-9-20(14-19)29-3)17-23(27)25(15-21-10-6-12-30-21)16-22-11-7-13-31-22/h5-6,8-10,12,14,18,22H,4,7,11,13,15-17H2,1-3H3/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -4.61266  SlogP: 4.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841219  Sterimol/B1: 2.19502  Sterimol/B2: 3.07542  Sterimol/B3: 5.09402
  Sterimol/B4: 11.8162  Sterimol/L: 17.5799 
 
 Surface and Volume Properties
  Accessible surface: 731.245  Positive charged surface: 503.969  Negative charged surface: 227.276  Volume: 422.875
  Hydrophobic surface: 630.621  Hydrophilic surface: 100.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.