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PUBCHEM-ZINC06256859

 MMsINC code: MMs03642422
Type: Neutral
Formula: C21H20N4
SMILES:   [nH]1c2c(cccc2)c(C2n3nc(cc3-c3c(N2)c(ccc3)C)C)c1C
InChI:   InChI=1/C21H20N4/c1-12-7-6-9-16-18-11-13(2)24-25(18)21(23-20(12)16)19-14(3)22-17-10-5-4-8-15(17)19/h4-11,21-23H,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -4.78119  SlogP: 5.02456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298961  Sterimol/B1: 3.88325  Sterimol/B2: 4.01869  Sterimol/B3: 4.95202
  Sterimol/B4: 6.95106  Sterimol/L: 12.7906 
 
 Surface and Volume Properties
  Accessible surface: 542.901  Positive charged surface: 323.003  Negative charged surface: 216.997  Volume: 327.625
  Hydrophobic surface: 480.583  Hydrophilic surface: 62.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.