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PUBCHEM-ZINC06045804

 MMsINC code: MMs03512340
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7739 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: 0.148085  Sterimol/B1: 3.54787  Sterimol/B2: 3.91624  Sterimol/B3: 4.52905
  Sterimol/B4: 7.46405  Sterimol/L: 13.9021 
 
 Surface and Volume Properties
  Accessible surface: 524.301  Positive charged surface: 336.182  Negative charged surface: 178.946  Volume: 297.5
  Hydrophobic surface: 477.82  Hydrophilic surface: 46.481
 
 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


MMs03512341
PUBCHEM-ZINC06045804