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PUBCHEM-ZINC05957811

 MMsINC code: MMs03460556
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C(NCCN(C)C)c1nccc2c1[nH]c1c2cccc1
InChI:   InChI=1/C16H18N4O/c1-20(2)10-9-18-16(21)15-14-12(7-8-17-15)11-5-3-4-6-13(11)19-14/h3-8,19H,9-10H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -2.46026  SlogP: 2.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153534  Sterimol/B1: 2.37294  Sterimol/B2: 3.21261  Sterimol/B3: 3.7781
  Sterimol/B4: 6.84961  Sterimol/L: 18.0088 
 
 Surface and Volume Properties
  Accessible surface: 543.844  Positive charged surface: 395.448  Negative charged surface: 136.476  Volume: 281.625
  Hydrophobic surface: 468.878  Hydrophilic surface: 74.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03460557
PUBCHEM-ZINC05957811