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PUBCHEM-ZINC03612862

 MMsINC code: MMs03022208
Type: Neutral
Formula: C19H22N4O3
SMILES:   O1c2c(C=CC1C1CC1)c(cc(OC)c2OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.8535  SlogP: 2.43317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186659  Sterimol/B1: 2.55329  Sterimol/B2: 3.19735  Sterimol/B3: 5.41858
  Sterimol/B4: 9.57008  Sterimol/L: 15.1587 
 
 Surface and Volume Properties
  Accessible surface: 593.49  Positive charged surface: 468.637  Negative charged surface: 124.853  Volume: 337
  Hydrophobic surface: 370.31  Hydrophilic surface: 223.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.