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PUBCHEM-ZINC05625091

 MMsINC code: MMs03327680
Type: Ionized
Formula: C17H25N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(NC(C)C)c2c(n1)cccc2
InChI:   InChI=1/C17H24N4O/c1-13(2)18-17-14-5-3-4-6-15(14)19-16(20-17)7-8-21-9-11-22-12-10-21/h3-6,13H,7-12H2,1-2H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -2.92839  SlogP: 0.90767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818569  Sterimol/B1: 2.53525  Sterimol/B2: 2.6609  Sterimol/B3: 4.47517
  Sterimol/B4: 9.81984  Sterimol/L: 14.8172 
 
 Surface and Volume Properties
  Accessible surface: 591.337  Positive charged surface: 451.415  Negative charged surface: 133.957  Volume: 314.125
  Hydrophobic surface: 478.547  Hydrophilic surface: 112.79
 
 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:


MMs03327679
PUBCHEM-ZINC05625091