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COMGENEX-ZINC04572654

 MMsINC code: MMs01147820
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(NCCCC)CC
InChI:   InChI=1/C16H23N3O/c1-4-6-11-17-13(5-2)15-18-14-10-8-7-9-12(14)16(20)19(15)3/h7-10,13,17H,4-6,11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.42558  SlogP: 2.9705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289546  Sterimol/B1: 2.49183  Sterimol/B2: 4.4865  Sterimol/B3: 4.72354
  Sterimol/B4: 8.33868  Sterimol/L: 13.7974 
 
 Surface and Volume Properties
  Accessible surface: 540.338  Positive charged surface: 376.827  Negative charged surface: 163.511  Volume: 289
  Hydrophobic surface: 444.066  Hydrophilic surface: 96.272
 
 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


MMs01147821
COMGENEX-ZINC04572654