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COMGENEX-ZINC04455370

 MMsINC code: MMs01139816
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCC)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H27N3O/c1-5-13-23-19(6-2)21-24-20-10-8-7-9-18(20)22(26)25(21)17-12-11-15(3)16(4)14-17/h7-12,14,19,23H,5-6,13H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -5.68206  SlogP: 4.77204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255741  Sterimol/B1: 2.25407  Sterimol/B2: 2.54143  Sterimol/B3: 7.17151
  Sterimol/B4: 10.5968  Sterimol/L: 14.6197 
 
 Surface and Volume Properties
  Accessible surface: 637.829  Positive charged surface: 412.071  Negative charged surface: 225.759  Volume: 366
  Hydrophobic surface: 554.47  Hydrophilic surface: 83.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01139817
COMGENEX-ZINC04455370