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IFLAB-ZINC00250311

 MMsINC code: MMs01977884
Type: Neutral
Formula: C19H21N5O
SMILES:   Oc1cc(Nc2nc(N3CCN(CC3)C)c3c(n2)cccc3)ccc1
InChI:   InChI=1/C19H21N5O/c1-23-9-11-24(12-10-23)18-16-7-2-3-8-17(16)21-19(22-18)20-14-5-4-6-15(25)13-14/h2-8,13,25H,9-12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.27993  SlogP: 2.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635313  Sterimol/B1: 3.17063  Sterimol/B2: 3.47862  Sterimol/B3: 3.82151
  Sterimol/B4: 8.17964  Sterimol/L: 16.8504 
 
 Surface and Volume Properties
  Accessible surface: 591.376  Positive charged surface: 434.781  Negative charged surface: 152.512  Volume: 327.125
  Hydrophobic surface: 484.328  Hydrophilic surface: 107.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01977885
IFLAB-ZINC00250311