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COMGENEX-ZINC06724659

 MMsINC code: MMs01195273
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2)C
InChI:   InChI=1/C23H28N2O2/c1-4-25-16-21(19-7-5-6-8-22(19)25)20(15-23(26)24-13-14-27-3)18-11-9-17(2)10-12-18/h5-12,16,20H,4,13-15H2,1-3H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.24454  SlogP: 4.52062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200884  Sterimol/B1: 2.42632  Sterimol/B2: 4.78221  Sterimol/B3: 7.21525
  Sterimol/B4: 7.67905  Sterimol/L: 16.8515 
 
 Surface and Volume Properties
  Accessible surface: 696.694  Positive charged surface: 494.409  Negative charged surface: 196.893  Volume: 383.5
  Hydrophobic surface: 628  Hydrophilic surface: 68.694
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.