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MAYBRIDGE-ZINC00116766

 MMsINC code: MMs02134422
Type: Ionized
Formula: C15H21N4O2+
SMILES:   O(C)c1cc2c(ncnc2N2CC[NH+](CC2)C)cc1OC
InChI:   InChI=1/C15H20N4O2/c1-18-4-6-19(7-5-18)15-11-8-13(20-2)14(21-3)9-12(11)16-10-17-15/h8-10H,4-7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.49619  SlogP: -0.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593323  Sterimol/B1: 3.00446  Sterimol/B2: 3.83026  Sterimol/B3: 4.68589
  Sterimol/B4: 7.35152  Sterimol/L: 15.5416 
 
 Surface and Volume Properties
  Accessible surface: 528.297  Positive charged surface: 469.405  Negative charged surface: 54.6102  Volume: 287.125
  Hydrophobic surface: 396.768  Hydrophilic surface: 131.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02134421
MAYBRIDGE-ZINC00116766