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PUBCHEM-ZINC06488829

 MMsINC code: MMs03763604
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C1N2c3c(CN(CC=C(C)C)C(C)C2C)cccc3N1
InChI:   InChI=1/C17H23N3O/c1-11(2)8-9-19-10-14-6-5-7-15-16(14)20(17(21)18-15)13(4)12(19)3/h5-8,12-13H,9-10H2,1-4H3,(H,18,21)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.3323  SlogP: 3.8637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823288  Sterimol/B1: 2.42465  Sterimol/B2: 3.05544  Sterimol/B3: 3.5748
  Sterimol/B4: 9.01029  Sterimol/L: 13.8227 
 
 Surface and Volume Properties
  Accessible surface: 515.028  Positive charged surface: 345.071  Negative charged surface: 169.957  Volume: 287.375
  Hydrophobic surface: 400.066  Hydrophilic surface: 114.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03763605
PUBCHEM-ZINC06488829