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COMGENEX-ZINC06724867

 MMsINC code: MMs01195452
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H30N2O3/c1-4-26-17-22(20-11-5-6-12-23(20)26)21(16-24(27)25-13-8-14-28-2)18-9-7-10-19(15-18)29-3/h5-7,9-12,15,17,21H,4,8,13-14,16H2,1-3H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.02277  SlogP: 4.6109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153443  Sterimol/B1: 2.2931  Sterimol/B2: 2.61538  Sterimol/B3: 8.17653
  Sterimol/B4: 9.57241  Sterimol/L: 19.5822 
 
 Surface and Volume Properties
  Accessible surface: 734.656  Positive charged surface: 552.281  Negative charged surface: 179.654  Volume: 405
  Hydrophobic surface: 659.992  Hydrophilic surface: 74.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.