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PUBCHEM-ZINC05647410

 MMsINC code: MMs03334254
Type: Neutral
Formula: C20H17N3
SMILES:   [nH]1c2c(nc1)C(NCC2)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C20H17N3/c1-2-6-14-13(5-1)11-17(16-8-4-3-7-15(14)16)19-20-18(9-10-21-19)22-12-23-20/h1-8,11-12,19,21H,9-10H2,(H,22,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.377 g/mol  logS: -5.74297  SlogP: 4.04667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138997  Sterimol/B1: 2.46319  Sterimol/B2: 3.9875  Sterimol/B3: 4.00758
  Sterimol/B4: 8.75922  Sterimol/L: 13.7665 
 
 Surface and Volume Properties
  Accessible surface: 527.62  Positive charged surface: 349.82  Negative charged surface: 157.33  Volume: 295.625
  Hydrophobic surface: 472.716  Hydrophilic surface: 54.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03334255
PUBCHEM-ZINC05647410