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IBS-ZINC05253622

 MMsINC code: MMs01935226
Type: Neutral
Formula: C18H26N5+
SMILES:   [NH+](C(C)C)(C(C)C)CCNc1ncnc2c1[nH]c1c2cccc1
InChI:   InChI=1/C18H25N5/c1-12(2)23(13(3)4)10-9-19-18-17-16(20-11-21-18)14-7-5-6-8-15(14)22-17/h5-8,11-13,22H,9-10H2,1-4H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -3.68318  SlogP: 2.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551543  Sterimol/B1: 2.34822  Sterimol/B2: 3.96223  Sterimol/B3: 4.2689
  Sterimol/B4: 7.49309  Sterimol/L: 17.6129 
 
 Surface and Volume Properties
  Accessible surface: 592.095  Positive charged surface: 409.757  Negative charged surface: 177.094  Volume: 329.5
  Hydrophobic surface: 419.435  Hydrophilic surface: 172.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01935227
IBS-ZINC05253622