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COMGENEX-ZINC06838753

 MMsINC code: MMs01216695
Type: Neutral
Formula: C24H26N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NC1CCCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26N2O3/c27-23(26-16-7-2-1-3-8-16)13-19(18-10-6-12-22-24(18)29-15-28-22)20-14-25-21-11-5-4-9-17(20)21/h4-6,9-12,14,16,19,25H,1-3,7-8,13,15H2,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.833  SlogP: 4.8675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146678  Sterimol/B1: 2.8851  Sterimol/B2: 2.9438  Sterimol/B3: 6.51728
  Sterimol/B4: 8.21134  Sterimol/L: 17.5452 
 
 Surface and Volume Properties
  Accessible surface: 665.797  Positive charged surface: 454.634  Negative charged surface: 206.447  Volume: 382
  Hydrophobic surface: 554.438  Hydrophilic surface: 111.359
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.