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COMGENEX-ZINC06724708

 MMsINC code: MMs01195315
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(n(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H28N2O/c1-21(18-19-23-12-6-3-7-13-23)29-28(31)26-20-27(24-14-8-4-9-15-24)30(22(26)2)25-16-10-5-11-17-25/h3-17,20-21H,18-19H2,1-2H3,(H,29,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -6.75902  SlogP: 6.20379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776676  Sterimol/B1: 2.13032  Sterimol/B2: 4.07881  Sterimol/B3: 5.01549
  Sterimol/B4: 9.84784  Sterimol/L: 19.3934 
 
 Surface and Volume Properties
  Accessible surface: 738.498  Positive charged surface: 428.42  Negative charged surface: 310.078  Volume: 431
  Hydrophobic surface: 686.293  Hydrophilic surface: 52.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.