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ASINEX-ZINC00273210

 MMsINC code: MMs00105172
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C(N1CCN(CC1)Cc1ccncc1)c1ccncc1
InChI:   InChI=1/C16H18N4O/c21-16(15-3-7-18-8-4-15)20-11-9-19(10-12-20)13-14-1-5-17-6-2-14/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -0.72337  SlogP: 1.701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936048  Sterimol/B1: 2.64159  Sterimol/B2: 4.01722  Sterimol/B3: 4.78327
  Sterimol/B4: 4.79721  Sterimol/L: 14.8847 
 
 Surface and Volume Properties
  Accessible surface: 518.546  Positive charged surface: 408.027  Negative charged surface: 110.52  Volume: 277.625
  Hydrophobic surface: 445.777  Hydrophilic surface: 72.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00105173
ASINEX-ZINC00273210