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COMGENEX-ZINC06168727

 MMsINC code: MMs01175940
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-2-16-11-13-18(14-12-16)22(26)25-15-7-6-10-19(25)21-23-20(24-27-21)17-8-4-3-5-9-17/h3-5,8-9,11-14,19H,2,6-7,10,15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -6.73506  SlogP: 4.76187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695355  Sterimol/B1: 2.22415  Sterimol/B2: 3.33214  Sterimol/B3: 4.2215
  Sterimol/B4: 10.0538  Sterimol/L: 17.6282 
 
 Surface and Volume Properties
  Accessible surface: 642.656  Positive charged surface: 404.153  Negative charged surface: 238.503  Volume: 355.875
  Hydrophobic surface: 566.473  Hydrophilic surface: 76.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.