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IBS-ZINC05396092

 MMsINC code: MMs01945466
Type: Neutral
Formula: C19H25N5O
SMILES:   O(CC)c1cc2c3ncnc(NCCN4CCCCC4)c3[nH]c2cc1
InChI:   InChI=1/C19H25N5O/c1-2-25-14-6-7-16-15(12-14)17-18(23-16)19(22-13-21-17)20-8-11-24-9-4-3-5-10-24/h6-7,12-13,23H,2-5,8-11H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -3.53047  SlogP: 3.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149651  Sterimol/B1: 3.087  Sterimol/B2: 3.25527  Sterimol/B3: 4.26778
  Sterimol/B4: 5.46605  Sterimol/L: 21.8769 
 
 Surface and Volume Properties
  Accessible surface: 641.572  Positive charged surface: 490.334  Negative charged surface: 145.297  Volume: 340.375
  Hydrophobic surface: 507.058  Hydrophilic surface: 134.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01945467
IBS-ZINC05396092