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IBS-ZINC05164869

 MMsINC code: MMs01927205
Type: Neutral
Formula: C18H23N5O
SMILES:   O(CC)c1cc2c3ncnc(N4CCN(CC4)CC)c3[nH]c2cc1
InChI:   InChI=1/C18H23N5O/c1-3-22-7-9-23(10-8-22)18-17-16(19-12-20-18)14-11-13(24-4-2)5-6-15(14)21-17/h5-6,11-12,21H,3-4,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -3.38332  SlogP: 2.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223177  Sterimol/B1: 2.15938  Sterimol/B2: 2.45411  Sterimol/B3: 4.16166
  Sterimol/B4: 8.20001  Sterimol/L: 19.0739 
 
 Surface and Volume Properties
  Accessible surface: 597.265  Positive charged surface: 455.121  Negative charged surface: 136.699  Volume: 321.875
  Hydrophobic surface: 455.079  Hydrophilic surface: 142.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01927206
IBS-ZINC05164869