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IBS-ZINC00449084

 MMsINC code: MMs01736217
Type: Neutral
Formula: C19H20N4O
SMILES:   Oc1ccccc1-c1nc(N2CCN(CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O/c1-22-10-12-23(13-11-22)19-14-6-2-4-8-16(14)20-18(21-19)15-7-3-5-9-17(15)24/h2-9,24H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -4.74353  SlogP: 2.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634628  Sterimol/B1: 3.56138  Sterimol/B2: 3.6194  Sterimol/B3: 3.95619
  Sterimol/B4: 9.08942  Sterimol/L: 15.1284 
 
 Surface and Volume Properties
  Accessible surface: 571.072  Positive charged surface: 405.257  Negative charged surface: 156.401  Volume: 317.5
  Hydrophobic surface: 498.306  Hydrophilic surface: 72.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01736218
IBS-ZINC00449084