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CHEMDIV-ZINC00519989

 MMsINC code: MMs00854400
Type: Neutral
Formula: C19H20N4
SMILES:   n1c(nc2c(cccc2)c1N1CCCCC1C)-c1ccncc1
InChI:   InChI=1/C19H20N4/c1-14-6-4-5-13-23(14)19-16-7-2-3-8-17(16)21-18(22-19)15-9-11-20-12-10-15/h2-3,7-12,14H,4-6,13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -4.88197  SlogP: 4.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143278  Sterimol/B1: 2.35965  Sterimol/B2: 5.52894  Sterimol/B3: 6.16631
  Sterimol/B4: 7.19584  Sterimol/L: 14.1309 
 
 Surface and Volume Properties
  Accessible surface: 547.282  Positive charged surface: 383.222  Negative charged surface: 156.638  Volume: 308.875
  Hydrophobic surface: 487.098  Hydrophilic surface: 60.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.