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COMGENEX-ZINC06689424

 MMsINC code: MMs01184548
Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(N(CC1CC1)Cc1nccn1Cc1c(cc(cc1C)C)C)C(C)C
InChI:   InChI=1/C22H31N3O/c1-15(2)22(26)25(12-19-6-7-19)14-21-23-8-9-24(21)13-20-17(4)10-16(3)11-18(20)5/h8-11,15,19H,6-7,12-14H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -3.98434  SlogP: 4.78406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104219  Sterimol/B1: 4.2089  Sterimol/B2: 4.31729  Sterimol/B3: 4.41162
  Sterimol/B4: 5.25933  Sterimol/L: 17.0549 
 
 Surface and Volume Properties
  Accessible surface: 632.508  Positive charged surface: 446.096  Negative charged surface: 186.412  Volume: 382
  Hydrophobic surface: 524.499  Hydrophilic surface: 108.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.