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CHEMBLOCK-ZINC03622251

 MMsINC code: MMs00538230
Type: Neutral
Formula: C16H20N4O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCc2[nH]ccn2)cc1
InChI:   InChI=1/C16H20N4O/c1-11-13(5-6-17-10-16-18-7-8-19-16)14-9-12(21-2)3-4-15(14)20-11/h3-4,7-9,17,20H,5-6,10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -2.04446  SlogP: 2.80669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320798  Sterimol/B1: 2.21898  Sterimol/B2: 2.83881  Sterimol/B3: 3.33861
  Sterimol/B4: 9.45057  Sterimol/L: 16.8209 
 
 Surface and Volume Properties
  Accessible surface: 567.928  Positive charged surface: 417.822  Negative charged surface: 145.111  Volume: 289.5
  Hydrophobic surface: 434.354  Hydrophilic surface: 133.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00538231
CHEMBLOCK-ZINC03622251