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COMGENEX-ZINC06676665

 MMsINC code: MMs01179043
Type: Neutral
Formula: C24H25NO4
SMILES:   o1c2c(cc1CN(C(=O)c1cc3OCCOc3cc1)C1CCCCC1)cccc2
InChI:   InChI=1/C24H25NO4/c26-24(18-10-11-22-23(15-18)28-13-12-27-22)25(19-7-2-1-3-8-19)16-20-14-17-6-4-5-9-21(17)29-20/h4-6,9-11,14-15,19H,1-3,7-8,12-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -6.51191  SlogP: 5.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678449  Sterimol/B1: 3.10861  Sterimol/B2: 3.2522  Sterimol/B3: 4.87599
  Sterimol/B4: 7.91918  Sterimol/L: 18.5166 
 
 Surface and Volume Properties
  Accessible surface: 641.893  Positive charged surface: 434.794  Negative charged surface: 201.93  Volume: 373.375
  Hydrophobic surface: 589.219  Hydrophilic surface: 52.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.