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IBS-ZINC00521179

 MMsINC code: MMs01744938
Type: Neutral
Formula: C17H18N4
SMILES:   n1c(nc2c(cccc2)c1NC(CC)C)-c1ccncc1
InChI:   InChI=1/C17H18N4/c1-3-12(2)19-17-14-6-4-5-7-15(14)20-16(21-17)13-8-10-18-11-9-13/h4-12H,3H2,1-2H3,(H,19,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.52585  SlogP: 3.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994611  Sterimol/B1: 2.07343  Sterimol/B2: 3.90408  Sterimol/B3: 5.53075
  Sterimol/B4: 8.70265  Sterimol/L: 13.7451 
 
 Surface and Volume Properties
  Accessible surface: 529.259  Positive charged surface: 352.985  Negative charged surface: 166.656  Volume: 285.625
  Hydrophobic surface: 439.876  Hydrophilic surface: 89.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.