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IBS-ZINC06661101

 MMsINC code: MMs01961530
Type: Ionized
Formula: C16H26N5O2+
SMILES:   O1CC[NH+](CC1)CCNc1ncnc2n(CCO)c(C)c(c12)C
InChI:   InChI=1/C16H25N5O2/c1-12-13(2)21(5-8-22)16-14(12)15(18-11-19-16)17-3-4-20-6-9-23-10-7-20/h11,22H,3-10H2,1-2H3,(H,17,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -2.25273  SlogP: -0.36616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295367  Sterimol/B1: 2.33812  Sterimol/B2: 3.10728  Sterimol/B3: 3.12011
  Sterimol/B4: 7.70938  Sterimol/L: 18.0295 
 
 Surface and Volume Properties
  Accessible surface: 599.835  Positive charged surface: 494.977  Negative charged surface: 99.4648  Volume: 321.875
  Hydrophobic surface: 443.418  Hydrophilic surface: 156.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01961529
IBS-ZINC06661101