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PUBCHEM-ZINC05422601

 MMsINC code: MMs03264832
Type: Neutral
Formula: C19H28N4O4
SMILES:   O(C)c1cc2c(nc(nc2N)N2CCC(OCCOCC)CC2)cc1OC
InChI:   InChI=1/C19H28N4O4/c1-4-26-9-10-27-13-5-7-23(8-6-13)19-21-15-12-17(25-3)16(24-2)11-14(15)18(20)22-19/h11-13H,4-10H2,1-3H3,(H2,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.457 g/mol  logS: -3.96134  SlogP: 2.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244159  Sterimol/B1: 2.35207  Sterimol/B2: 4.22238  Sterimol/B3: 4.25308
  Sterimol/B4: 7.3893  Sterimol/L: 21.2458 
 
 Surface and Volume Properties
  Accessible surface: 704.324  Positive charged surface: 593.927  Negative charged surface: 104.419  Volume: 365
  Hydrophobic surface: 549.694  Hydrophilic surface: 154.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.