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PUBCHEM-ZINC00218661

 MMsINC code: MMs02641390
Type: Ionized
Formula: C17H25N4O2+
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCC[NH+](C)C)cccc2
InChI:   InChI=1/C17H24N4O2/c1-20(2)11-9-18-16(22)13-6-5-10-21(12-13)17-19-14-7-3-4-8-15(14)23-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,22)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -2.89897  SlogP: 0.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054399  Sterimol/B1: 2.01818  Sterimol/B2: 4.91545  Sterimol/B3: 5.11726
  Sterimol/B4: 7.03843  Sterimol/L: 17.2543 
 
 Surface and Volume Properties
  Accessible surface: 610.516  Positive charged surface: 484.006  Negative charged surface: 126.509  Volume: 323
  Hydrophobic surface: 465.354  Hydrophilic surface: 145.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02641389
PUBCHEM-ZINC00218661