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PUBCHEM-ZINC06548922

 MMsINC code: MMs03791946
Type: Neutral
Formula: C20H19N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1cc2c(nc1)cccc2)c1cccnc1
InChI:   InChI=1/C20H19N3O2/c24-20(25)18-8-4-10-23(18)19(15-6-3-9-21-12-15)16-11-14-5-1-2-7-17(14)22-13-16/h1-3,5-7,9,11-13,18-19H,4,8,10H2,(H,24,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -2.90285  SlogP: 3.3637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176564  Sterimol/B1: 3.00323  Sterimol/B2: 4.77431  Sterimol/B3: 5.73571
  Sterimol/B4: 6.22308  Sterimol/L: 14.0671 
 
 Surface and Volume Properties
  Accessible surface: 542.578  Positive charged surface: 359.567  Negative charged surface: 180.748  Volume: 317.25
  Hydrophobic surface: 449.031  Hydrophilic surface: 93.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.