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PUBCHEM-ZINC03738858

 MMsINC code: MMs03065551
Type: Neutral
Formula: C21H20N4
SMILES:   [nH]1c2c(c3c1cc(cc3C)C)CCNC2c1nc2c(nc1)cccc2
InChI:   InChI=1/C21H20N4/c1-12-9-13(2)19-14-7-8-22-21(20(14)25-17(19)10-12)18-11-23-15-5-3-4-6-16(15)24-18/h3-6,9-11,21-22,25H,7-8H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -3.91993  SlogP: 4.05851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559631  Sterimol/B1: 2.10953  Sterimol/B2: 3.14824  Sterimol/B3: 3.62926
  Sterimol/B4: 9.90294  Sterimol/L: 15.0686 
 
 Surface and Volume Properties
  Accessible surface: 572.868  Positive charged surface: 371.814  Negative charged surface: 196.292  Volume: 326.875
  Hydrophobic surface: 514.705  Hydrophilic surface: 58.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065552
PUBCHEM-ZINC03738858