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PUBCHEM-ZINC06426264

 MMsINC code: MMs03725826
Type: Neutral
Formula: C19H28N6O2
SMILES:   O(C)c1cc2c3nc(nc(NCCCN(C)C)c3[nH]c2cc1OC)N(C)C
InChI:   InChI=1/C19H28N6O2/c1-24(2)9-7-8-20-18-17-16(22-19(23-18)25(3)4)12-10-14(26-5)15(27-6)11-13(12)21-17/h10-11,21H,7-9H2,1-6H3,(H,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.473 g/mol  logS: -3.23041  SlogP: 2.5579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173992  Sterimol/B1: 2.33207  Sterimol/B2: 3.91724  Sterimol/B3: 4.31593
  Sterimol/B4: 9.50132  Sterimol/L: 19.5649 
 
 Surface and Volume Properties
  Accessible surface: 696.674  Positive charged surface: 620.786  Negative charged surface: 69.6548  Volume: 374.125
  Hydrophobic surface: 608.56  Hydrophilic surface: 88.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03725827
PUBCHEM-ZINC06426264