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PUBCHEM-ZINC06269942

 MMsINC code: MMs03650578
Type: Neutral
Formula: C19H20N4
SMILES:   n1cc(ccc1)C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C19H20N4/c1-2-6-18-16(5-1)17(7-9-22-18)19(15-4-3-8-21-14-15)23-12-10-20-11-13-23/h1-9,14,19-20H,10-13H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -2.27041  SlogP: 2.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186294  Sterimol/B1: 2.25933  Sterimol/B2: 4.5791  Sterimol/B3: 5.60213
  Sterimol/B4: 6.52576  Sterimol/L: 13.7046 
 
 Surface and Volume Properties
  Accessible surface: 525.16  Positive charged surface: 389.857  Negative charged surface: 130.899  Volume: 307
  Hydrophobic surface: 455.69  Hydrophilic surface: 69.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03650579
PUBCHEM-ZINC06269942