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COMGENEX-ZINC04903927

 MMsINC code: MMs01166714
Type: Neutral
Formula: C22H35N3O3
SMILES:   O=C(N(C(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C)C(CCCC)CC
InChI:   InChI=1/C22H35N3O3/c1-6-8-9-18(7-2)22(28)25(16(3)4)15-21(27)23-14-20(26)24-19-12-10-17(5)11-13-19/h10-13,16,18H,6-9,14-15H2,1-5H3,(H,23,27)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.54 g/mol  logS: -5.42624  SlogP: 3.50312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632845  Sterimol/B1: 2.55946  Sterimol/B2: 3.58683  Sterimol/B3: 5.77027
  Sterimol/B4: 7.87268  Sterimol/L: 21.985 
 
 Surface and Volume Properties
  Accessible surface: 740.785  Positive charged surface: 508.814  Negative charged surface: 231.971  Volume: 409.875
  Hydrophobic surface: 559.617  Hydrophilic surface: 181.168
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.