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IBS-ZINC05443574

 MMsINC code: MMs01947416
Type: Neutral
Formula: C18H23N5O2
SMILES:   O1CCN(CC1)CCNc1ncnc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C18H23N5O2/c1-2-25-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)19-5-6-23-7-9-24-10-8-23/h3-4,11-12,22H,2,5-10H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -3.0678  SlogP: 2.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147481  Sterimol/B1: 3.04316  Sterimol/B2: 3.20343  Sterimol/B3: 4.26724
  Sterimol/B4: 5.46125  Sterimol/L: 21.1846 
 
 Surface and Volume Properties
  Accessible surface: 630.199  Positive charged surface: 489.674  Negative charged surface: 134.584  Volume: 329.875
  Hydrophobic surface: 481.376  Hydrophilic surface: 148.823
 
 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


MMs01947417
IBS-ZINC05443574