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COMGENEX-ZINC06724790

 MMsINC code: MMs01195391
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H28N2O2/c1-29-19-25(23-10-6-7-11-26(23)29)24(21-12-14-22(31-2)15-13-21)18-27(30)28-17-16-20-8-4-3-5-9-20/h3-15,19,24H,16-18H2,1-2H3,(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.18052  SlogP: 5.42697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119522  Sterimol/B1: 2.04505  Sterimol/B2: 4.27226  Sterimol/B3: 7.5073
  Sterimol/B4: 8.1101  Sterimol/L: 20.4621 
 
 Surface and Volume Properties
  Accessible surface: 752.334  Positive charged surface: 507.051  Negative charged surface: 242.738  Volume: 425
  Hydrophobic surface: 704.629  Hydrophilic surface: 47.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.