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PUBCHEM-ZINC01350504

 MMsINC code: MMs02798518
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1cc(NC(=O)N2CCCC2c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C19H20N4O2/c1-25-14-7-4-6-13(12-14)20-19(24)23-11-5-10-17(23)18-21-15-8-2-3-9-16(15)22-18/h2-4,6-9,12,17H,5,10-11H2,1H3,(H,20,24)(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.94438  SlogP: 4.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116377  Sterimol/B1: 3.22882  Sterimol/B2: 4.71304  Sterimol/B3: 5.27609
  Sterimol/B4: 7.55096  Sterimol/L: 15.4088 
 
 Surface and Volume Properties
  Accessible surface: 606.768  Positive charged surface: 419.633  Negative charged surface: 187.135  Volume: 326.125
  Hydrophobic surface: 535.374  Hydrophilic surface: 71.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.