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COMGENEX-ZINC06662954

 MMsINC code: MMs01176064
Type: Neutral
Formula: C18H23N3O2
SMILES:   O1CC(CC1)C(=O)N(C(C)c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C18H23N3O2/c1-14(15-6-4-3-5-7-15)21(12-17-19-9-10-20(17)2)18(22)16-8-11-23-13-16/h3-7,9-10,14,16H,8,11-13H2,1-2H3/t14-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.09991  SlogP: 3.2675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200886  Sterimol/B1: 2.47455  Sterimol/B2: 3.64638  Sterimol/B3: 3.94507
  Sterimol/B4: 9.25081  Sterimol/L: 13.7938 
 
 Surface and Volume Properties
  Accessible surface: 545.968  Positive charged surface: 401.514  Negative charged surface: 144.454  Volume: 317.625
  Hydrophobic surface: 473.315  Hydrophilic surface: 72.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.