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IBS-ZINC00540204

 MMsINC code: MMs01750657
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)CC
InChI:   InChI=1/C16H18N4O/c1-4-14(21)18-15-12-9-11-7-6-10(3)8-13(11)17-16(12)20(5-2)19-15/h6-9H,4-5H2,1-3H3,(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -4.91082  SlogP: 3.52772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219186  Sterimol/B1: 2.63344  Sterimol/B2: 2.84445  Sterimol/B3: 3.67293
  Sterimol/B4: 7.71309  Sterimol/L: 16.8344 
 
 Surface and Volume Properties
  Accessible surface: 553.716  Positive charged surface: 370.373  Negative charged surface: 172.256  Volume: 279.875
  Hydrophobic surface: 433.059  Hydrophilic surface: 120.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.