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PUBCHEM-ZINC03696994

 MMsINC code: MMs03046661
Type: Neutral
Formula: C21H20N4
SMILES:   n1n(c2NCCCCc2c1-c1ccc(cc1)C)-c1ccccc1C#N
InChI:   InChI=1/C21H20N4/c1-15-9-11-16(12-10-15)20-18-7-4-5-13-23-21(18)25(24-20)19-8-3-2-6-17(19)14-22/h2-3,6,8-12,23H,4-5,7,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -5.45395  SlogP: 4.46757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038654  Sterimol/B1: 2.98806  Sterimol/B2: 3.28032  Sterimol/B3: 4.8906
  Sterimol/B4: 7.14676  Sterimol/L: 15.986 
 
 Surface and Volume Properties
  Accessible surface: 580.173  Positive charged surface: 357.665  Negative charged surface: 222.508  Volume: 329.375
  Hydrophobic surface: 490.327  Hydrophilic surface: 89.846
 
 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.