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PUBCHEM-ZINC03814883

 MMsINC code: MMs03077054
Type: Neutral
Formula: C19H27N5O3
SMILES:   O(C)c1c(OC)cc(N(CC2Cc3c(nc(nc3N)N)CC2)C)cc1OC
InChI:   InChI=1/C19H27N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11H,5-7,10H2,1-4H3,(H4,20,21,22,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -3.16531  SlogP: 1.90804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111922  Sterimol/B1: 2.64072  Sterimol/B2: 3.308  Sterimol/B3: 5.82566
  Sterimol/B4: 8.21913  Sterimol/L: 17.2941 
 
 Surface and Volume Properties
  Accessible surface: 639.008  Positive charged surface: 546.726  Negative charged surface: 92.282  Volume: 360.75
  Hydrophobic surface: 443.14  Hydrophilic surface: 195.868
 
 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.