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CHEMBRIDGE-ZINC00202169

 MMsINC code: MMs00595257
Type: Neutral
Formula: C21H23N3O
SMILES:   Oc1nc(nc2c1cccc2)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O/c25-21-18-8-4-5-9-19(18)22-20(23-21)15-24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.55853  SlogP: 4.05647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904832  Sterimol/B1: 2.58481  Sterimol/B2: 4.08302  Sterimol/B3: 4.1362
  Sterimol/B4: 7.80747  Sterimol/L: 17.0579 
 
 Surface and Volume Properties
  Accessible surface: 610.618  Positive charged surface: 398.938  Negative charged surface: 205.908  Volume: 336.5
  Hydrophobic surface: 515.718  Hydrophilic surface: 94.9
 
 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


MMs00595258
CHEMBRIDGE-ZINC00202169