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IBS-ZINC06661509

 MMsINC code: MMs01961941
Type: Ionized
Formula: C20H28N5O2+
SMILES:   o1cccc1CNc1ncnc2n(CCC[NH+]3CCOCC3)c(C)c(c12)C
InChI:   InChI=1/C20H27N5O2/c1-15-16(2)25(7-4-6-24-8-11-26-12-9-24)20-18(15)19(22-14-23-20)21-13-17-5-3-10-27-17/h3,5,10,14H,4,6-9,11-13H2,1-2H3,(H,21,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.17651  SlogP: 2.09124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483148  Sterimol/B1: 3.08467  Sterimol/B2: 3.46432  Sterimol/B3: 4.25316
  Sterimol/B4: 7.2949  Sterimol/L: 20.9675 
 
 Surface and Volume Properties
  Accessible surface: 676.969  Positive charged surface: 505.94  Negative charged surface: 166.186  Volume: 372.5
  Hydrophobic surface: 566.169  Hydrophilic surface: 110.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01961940
IBS-ZINC06661509