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PUBCHEM-ZINC06045803

 MMsINC code: MMs03512338
Type: Neutral
Formula: C20H17N3
SMILES:   [nH]1c2c(CCNC2c2c3c(ncc2)cccc3)c2c1cccc2
InChI:   InChI=1/C20H17N3/c1-3-7-17-13(5-1)15(9-11-21-17)19-20-16(10-12-22-19)14-6-2-4-8-18(14)23-20/h1-9,11,19,22-23H,10,12H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.377 g/mol  logS: -4.10851  SlogP: 4.04667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154367  Sterimol/B1: 3.53734  Sterimol/B2: 3.99477  Sterimol/B3: 4.56695
  Sterimol/B4: 7.4157  Sterimol/L: 14.0121 
 
 Surface and Volume Properties
  Accessible surface: 523.602  Positive charged surface: 327.707  Negative charged surface: 187.543  Volume: 296.875
  Hydrophobic surface: 480.003  Hydrophilic surface: 43.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03512339
PUBCHEM-ZINC06045803