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PUBCHEM-ZINC05853411

 MMsINC code: MMs03418191
Type: Neutral
Formula: C19H28N6O3
SMILES:   O(C)c1c(OC)cc(N2CC3C(C4C(N=C(N=C4N)N)NC3)CC2)cc1OC
InChI:   InChI=1/C19H28N6O3/c1-26-13-6-11(7-14(27-2)16(13)28-3)25-5-4-12-10(9-25)8-22-18-15(12)17(20)23-19(21)24-18/h6-7,10,12,15,18,22H,4-5,8-9H2,1-3H3,(H4,20,21,23,24)/t10-,12+,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.472 g/mol  logS: -2.47115  SlogP: 0.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207638  Sterimol/B1: 2.10537  Sterimol/B2: 4.55165  Sterimol/B3: 5.35911
  Sterimol/B4: 9.32443  Sterimol/L: 14.9158 
 
 Surface and Volume Properties
  Accessible surface: 634.092  Positive charged surface: 544.194  Negative charged surface: 89.8982  Volume: 361.5
  Hydrophobic surface: 417.755  Hydrophilic surface: 216.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.