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PUBCHEM-ZINC03696963

 MMsINC code: MMs03046636
Type: Neutral
Formula: C21H20N4
SMILES:   n1n(c2NCCCCc2c1Cc1ccccc1)-c1ccccc1C#N
InChI:   InChI=1/C21H20N4/c22-15-17-10-4-5-12-20(17)25-21-18(11-6-7-13-23-21)19(24-25)14-16-8-2-1-3-9-16/h1-5,8-10,12,23H,6-7,11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -4.5407  SlogP: 4.08292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112962  Sterimol/B1: 2.27109  Sterimol/B2: 4.11006  Sterimol/B3: 5.31732
  Sterimol/B4: 7.76947  Sterimol/L: 14.374 
 
 Surface and Volume Properties
  Accessible surface: 565.581  Positive charged surface: 353.107  Negative charged surface: 212.473  Volume: 330.875
  Hydrophobic surface: 487.335  Hydrophilic surface: 78.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.