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PUBCHEM-ZINC06274301

 MMsINC code: MMs03652978
Type: Neutral
Formula: C19H24N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CCC)C
InChI:   InChI=1/C19H24N4O2/c1-3-6-12(2)22-18(24)17-11-25-19(23-17)15(20)9-13-10-21-16-8-5-4-7-14(13)16/h4-5,7-8,10-12,15,21H,3,6,9,20H2,1-2H3,(H,22,24)/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.48588  SlogP: 3.41227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468375  Sterimol/B1: 2.3365  Sterimol/B2: 2.41725  Sterimol/B3: 4.87561
  Sterimol/B4: 8.98928  Sterimol/L: 16.7155 
 
 Surface and Volume Properties
  Accessible surface: 642.032  Positive charged surface: 409.556  Negative charged surface: 228.007  Volume: 339.875
  Hydrophobic surface: 455.168  Hydrophilic surface: 186.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.