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PUBCHEM-ZINC06535297

 MMsINC code: MMs03786437
Type: Neutral
Formula: C19H24N4O3
SMILES:   O(CC(O)CCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C19H24N4O3/c20-18(21)13-3-7-16(8-4-13)25-11-1-2-15(24)12-26-17-9-5-14(6-10-17)19(22)23/h3-10,15,24H,1-2,11-12H2,(H3,20,21)(H3,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -4.38674  SlogP: 1.85364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763027  Sterimol/B1: 2.24069  Sterimol/B2: 3.21275  Sterimol/B3: 3.58441
  Sterimol/B4: 5.42101  Sterimol/L: 23.2319 
 
 Surface and Volume Properties
  Accessible surface: 663.062  Positive charged surface: 421.557  Negative charged surface: 241.505  Volume: 347.75
  Hydrophobic surface: 386.523  Hydrophilic surface: 276.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03786438
PUBCHEM-ZINC06535297